/7H2O/7H2O-solo/water CONF26

Title:	/7H2O/7H2O-solo/water CONF26_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496071
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14O7
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF26_orca
O	-0.477078	0.242809	-2.029254
H	-0.001608	-0.602339	-2.159328
H	0.140581	0.804759	-1.533284
H	1.701429	-0.078281	0.184678
O	-0.876512	-0.549256	1.849381
H	-1.454113	-0.501597	1.038182
O	-2.351533	-0.352897	-0.302182
H	-1.679828	-0.160617	-1.016108
H	-1.318839	-1.139463	2.460013
H	-2.966290	0.381590	-0.323684
O	1.567819	-0.970164	0.535011
H	0.750146	-0.919693	1.055910
O	0.869439	-2.105391	-1.813156
H	1.244740	-1.804918	-0.955888
H	0.331767	-2.874033	-1.618780
O	1.256080	1.693166	-0.364111
H	0.773393	1.915868	0.463174
H	1.652282	2.503352	-0.685410
O	0.044260	2.000527	2.018224
H	0.675137	2.017185	2.740022
H	-0.364287	1.112290	2.034522

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.971224
O1	H2	0.978400
H4	O11	0.967492
O5	H6	0.996964
O5	H9	0.957533
O7	H8	0.998924
O7	H10	0.958050
O11	H12	0.970810
O13	H14	0.982875
O13	H15	0.957958
O16	H17	0.983353
O16	H18	0.957398
O19	H21	0.977825
O19	H20	0.958789

Solvation input


CPCM Dielectric	-0.05402249Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.00773356	Eh
Nuclear Repulsion	396.85967120	Eh
Electronic Energy	-930.86740476	Eh
One Electron Energy	-1526.97705643	Eh
Two Electron Energy	596.10965167	Eh
Potential Energy	-1064.75991087	Eh
Kinetic Energy	530.75217731	Eh
Virial Ratio	2.00613385

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48313	-0.05261	-0.53575
y	0.61304	0.13611	0.74915
z	1.57832	0.22847	1.80678
μ [Debye]			5.15472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00773356	Eh
Dispersion correction	-0.00761611	Eh
Final Single Point Energy	-533.95442037	Eh
CPCM Dielectric	-0.05402249	Eh
Nuclear Repulsion	396.8596712	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF26_orca
O	-0.473472	0.246885	-2.073509
H	-0.004333	-0.618730	-2.107326
H	0.107797	0.815082	-1.531030
H	1.705651	-0.076978	0.203613
O	-0.869059	-0.562832	1.821772
H	-1.499150	-0.487995	1.050551
O	-2.358107	-0.374600	-0.334418
H	-1.677988	-0.117506	-1.019819
H	-1.302381	-1.131785	2.466141
H	-2.967548	0.370386	-0.299758
O	1.605667	-0.976287	0.554490
H	0.761405	-0.950659	1.043184
O	0.922664	-2.131547	-1.827389
H	1.194674	-1.802294	-0.934818
H	0.318698	-2.860713	-1.645963
O	1.231799	1.699768	-0.381162
H	0.816512	1.924926	0.486888
H	1.667263	2.500170	-0.689190
O	0.009816	2.007913	2.020793
H	0.681148	2.041357	2.710499
H	-0.354028	1.098414	2.064418

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.977244
O1	H2	0.985152
H4	O11	0.970499
O5	H6	0.998698
O5	H9	0.962646
O7	H8	0.999217
O7	H10	0.963132
O11	H12	0.975837
O13	H14	0.989485
O13	H15	0.964040
O16	H17	0.988266
O16	H18	0.961849
O19	H21	0.980548
O19	H20	0.963068

Solvation input


CPCM Dielectric	-0.05848088Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.00984127	Eh
Nuclear Repulsion	394.54543723	Eh
Electronic Energy	-928.55527851	Eh
One Electron Energy	-1522.22511033	Eh
Two Electron Energy	593.66983182	Eh
Potential Energy	-1064.64186441	Eh
Kinetic Energy	530.63202314	Eh
Virial Ratio	2.00636565

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.57507	-0.05328	-0.62835
y	0.73670	0.13351	0.87021
z	1.86136	0.23358	2.09494
μ [Debye]			5.98315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00984127	Eh
Dispersion correction	-0.00756762	Eh
Final Single Point Energy	-533.95706335	Eh
CPCM Dielectric	-0.05848088	Eh
Nuclear Repulsion	394.54543723	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF26_orca
O	-0.476249	0.251773	-2.083520
H	0.000316	-0.608131	-2.102289
H	0.093729	0.825767	-1.532697
H	1.716325	-0.091782	0.225802
O	-0.867513	-0.555461	1.809278
H	-1.478230	-0.524774	1.024280
O	-2.373167	-0.384465	-0.343727
H	-1.692015	-0.120281	-1.021953
H	-1.297452	-1.114016	2.466860
H	-2.956934	0.382517	-0.274031
O	1.616720	-0.997218	0.563042
H	0.768205	-0.970221	1.045781
O	0.928920	-2.126979	-1.825890
H	1.209517	-1.805125	-0.939057
H	0.302018	-2.836361	-1.636510
O	1.223369	1.693116	-0.378462
H	0.785248	1.918809	0.474081
H	1.680831	2.490985	-0.667582
O	-0.003945	2.025280	2.020063
H	0.693059	2.049694	2.687098
H	-0.355659	1.109939	2.067437

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.978647
O1	H2	0.983311
H4	O11	0.971322
O5	H6	0.995057
O5	H9	0.963974
O7	H8	0.996871
O7	H10	0.966386
O11	H12	0.976598
O13	H14	0.984275
O13	H15	0.965450
O16	H17	0.984742
O16	H18	0.964083
O19	H21	0.981731
O19	H20	0.965063

Solvation input


CPCM Dielectric	-0.05932225Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.01010167	Eh
Nuclear Repulsion	393.99045648	Eh
Electronic Energy	-928.00055815	Eh
One Electron Energy	-1521.03461123	Eh
Two Electron Energy	593.03405308	Eh
Potential Energy	-1064.63009495	Eh
Kinetic Energy	530.61999328	Eh
Virial Ratio	2.00638896

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.52215	-0.05686	-0.57901
y	0.74491	0.12937	0.87428
z	1.91081	0.23950	2.15031
μ [Debye]			6.08094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01010167	Eh
Dispersion correction	-0.00756183	Eh
Final Single Point Energy	-533.95759891	Eh
CPCM Dielectric	-0.05932225	Eh
Nuclear Repulsion	393.99045648	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF26_orca
O	-0.479983	0.260735	-2.092464
H	0.003358	-0.589736	-2.109688
H	0.085372	0.838929	-1.543598
H	1.733021	-0.113567	0.253000
O	-0.853713	-0.556273	1.794327
H	-1.482207	-0.531198	1.023492
O	-2.390325	-0.395628	-0.351342
H	-1.710021	-0.138299	-1.025472
H	-1.277330	-1.094715	2.473369
H	-2.946989	0.388398	-0.257347
O	1.633531	-1.024425	0.575820
H	0.783635	-0.993501	1.054567
O	0.931752	-2.115311	-1.824545
H	1.226384	-1.806027	-0.942612
H	0.285325	-2.804215	-1.631536
O	1.208062	1.682930	-0.377449
H	0.762194	1.914517	0.468210
H	1.697925	2.470748	-0.645866
O	-0.022408	2.044837	2.019169
H	0.698934	2.047147	2.661279
H	-0.369361	1.127818	2.056731

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.977337
O1	H2	0.978374
H4	O11	0.971480
O5	H6	0.994897
O5	H9	0.964608
O7	H8	0.991707
O7	H10	0.966130
O11	H12	0.975950
O13	H14	0.979934
O13	H15	0.964214
O16	H17	0.983651
O16	H18	0.965749
O19	H21	0.981178
O19	H20	0.965735

Solvation input


CPCM Dielectric	-0.05994765Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.01010691	Eh
Nuclear Repulsion	393.45751630	Eh
Electronic Energy	-927.46762322	Eh
One Electron Energy	-1519.92396621	Eh
Two Electron Energy	592.45634300	Eh
Potential Energy	-1064.66018945	Eh
Kinetic Energy	530.65008254	Eh
Virial Ratio	2.00633190

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.46911	-0.06464	-0.53376
y	0.76791	0.12565	0.89356
z	1.95396	0.25475	2.20871
μ [Debye]			6.20624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01010691	Eh
Dispersion correction	-0.00754498	Eh
Final Single Point Energy	-533.95796373	Eh
CPCM Dielectric	-0.05994765	Eh
Nuclear Repulsion	393.4575163	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF26_orca
O	-0.480897	0.271891	-2.104099
H	0.003749	-0.577285	-2.112790
H	0.079872	0.851161	-1.552952
H	1.750787	-0.134138	0.272304
O	-0.841610	-0.556290	1.787990
H	-1.468447	-0.541636	1.018199
O	-2.400769	-0.401004	-0.354283
H	-1.729137	-0.136339	-1.031111
H	-1.265085	-1.081031	2.474892
H	-2.949183	0.382095	-0.237545
O	1.650049	-1.043845	0.594375
H	0.795666	-1.007909	1.064715
O	0.937343	-2.107278	-1.823713
H	1.229439	-1.806154	-0.936086
H	0.271052	-2.777771	-1.637652
O	1.203263	1.671666	-0.377274
H	0.753537	1.909699	0.464632
H	1.704952	2.450703	-0.637930
O	-0.034764	2.056410	2.014549
H	0.692544	2.048665	2.645129
H	-0.385111	1.141694	2.046760

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.976616
O1	H2	0.977782
H4	O11	0.970281
O5	H6	0.992833
O5	H9	0.962558
O7	H8	0.989562
O7	H10	0.963135
O11	H12	0.975952
O13	H14	0.981773
O13	H15	0.963392
O16	H17	0.983727
O16	H18	0.962565
O19	H21	0.980044
O19	H20	0.962636

Solvation input


CPCM Dielectric	-0.06046511Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.00994024	Eh
Nuclear Repulsion	392.93500676	Eh
Electronic Energy	-926.94494700	Eh
One Electron Energy	-1518.81120934	Eh
Two Electron Energy	591.86626234	Eh
Potential Energy	-1064.67592555	Eh
Kinetic Energy	530.66598530	Eh
Virial Ratio	2.00630143

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48327	-0.07076	-0.55403
y	0.78130	0.12161	0.90290
z	1.96893	0.27241	2.24134
μ [Debye]			6.30129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00994024	Eh
Dispersion correction	-0.00752905	Eh
Final Single Point Energy	-533.95815954	Eh
CPCM Dielectric	-0.06046511	Eh
Nuclear Repulsion	392.93500676	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF26_orca
O	-0.481877	0.280234	-2.113198
H	0.002439	-0.570088	-2.118742
H	0.076380	0.857923	-1.557540
H	1.762979	-0.143358	0.283105
O	-0.833680	-0.562498	1.784157
H	-1.465536	-0.543137	1.019955
O	-2.405401	-0.404576	-0.356727
H	-1.736721	-0.134340	-1.033970
H	-1.260252	-1.076642	2.476360
H	-2.949036	0.378833	-0.225486
O	1.657402	-1.052481	0.603383
H	0.803248	-1.014871	1.073600
O	0.935015	-2.101225	-1.821390
H	1.233015	-1.804062	-0.933490
H	0.263089	-2.763906	-1.637712
O	1.200997	1.665788	-0.378370
H	0.750930	1.907564	0.462812
H	1.715000	2.438344	-0.632966
O	-0.047897	2.058176	2.009177
H	0.687071	2.058064	2.630800
H	-0.389855	1.139654	2.044393

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.976796
O1	H2	0.978591
H4	O11	0.969654
O5	H6	0.991777
O5	H9	0.962005
O7	H8	0.989353
O7	H10	0.962545
O11	H12	0.975755
O13	H14	0.982587
O13	H15	0.961441
O16	H17	0.984176
O16	H18	0.962217
O19	H21	0.980744
O19	H20	0.962597

Solvation input


CPCM Dielectric	-0.06081701Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.00985823	Eh
Nuclear Repulsion	392.70680236	Eh
Electronic Energy	-926.71666059	Eh
One Electron Energy	-1518.35120551	Eh
Two Electron Energy	591.63454492	Eh
Potential Energy	-1064.67816335	Eh
Kinetic Energy	530.66830512	Eh
Virial Ratio	2.00629688

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.46310	-0.07386	-0.53696
y	0.80168	0.11656	0.91824
z	1.99522	0.28282	2.27804
μ [Debye]			6.39047

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00985823	Eh
Dispersion correction	-0.00751985	Eh
Final Single Point Energy	-533.95822455	Eh
CPCM Dielectric	-0.06081701	Eh
Nuclear Repulsion	392.70680236	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF26_orca
O	-0.481665	0.286212	-2.119955
H	0.003471	-0.564153	-2.125991
H	0.075377	0.863263	-1.562533
H	1.774153	-0.149245	0.290930
O	-0.825239	-0.570155	1.782715
H	-1.459214	-0.549926	1.021259
O	-2.407252	-0.407601	-0.357890
H	-1.741020	-0.134129	-1.035452
H	-1.256456	-1.072507	2.481006
H	-2.944952	0.377528	-0.212850
O	1.665713	-1.057505	0.611748
H	0.810330	-1.021201	1.080447
O	0.935934	-2.096857	-1.818419
H	1.232090	-1.802028	-0.927677
H	0.243249	-2.742956	-1.637445
O	1.201030	1.661889	-0.380100
H	0.746093	1.904794	0.458237
H	1.726024	2.429226	-0.627390
O	-0.061300	2.057059	2.001436
H	0.676864	2.066020	2.618328
H	-0.395860	1.135738	2.037792

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.976731
O1	H2	0.979037
H4	O11	0.969340
O5	H6	0.991034
O5	H9	0.962245
O7	H8	0.988809
O7	H10	0.962593
O11	H12	0.976052
O13	H14	0.983897
O13	H15	0.964369
O16	H17	0.984266
O16	H18	0.962069
O19	H21	0.980859
O19	H20	0.962041

Solvation input


CPCM Dielectric	-0.06125587Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.00979308	Eh
Nuclear Repulsion	392.55236468	Eh
Electronic Energy	-926.56215776	Eh
One Electron Energy	-1518.03299867	Eh
Two Electron Energy	591.47084091	Eh
Potential Energy	-1064.67079834	Eh
Kinetic Energy	530.66100526	Eh
Virial Ratio	2.00631060

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.46969	-0.07601	-0.54570
y	0.82765	0.11412	0.94177
z	2.01397	0.29148	2.30545
μ [Debye]			6.48026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00979308	Eh
Dispersion correction	-0.00751751	Eh
Final Single Point Energy	-533.95825405	Eh
CPCM Dielectric	-0.06125587	Eh
Nuclear Repulsion	392.55236468	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF26_orca
O	-0.481907	0.289259	-2.120894
H	0.001230	-0.562268	-2.129772
H	0.077743	0.864157	-1.564337
H	1.776376	-0.148451	0.290882
O	-0.822773	-0.574942	1.784923
H	-1.454642	-0.555174	1.021937
O	-2.404364	-0.406287	-0.356763
H	-1.738698	-0.132219	-1.034477
H	-1.257443	-1.073214	2.483961
H	-2.941597	0.377978	-0.209591
O	1.667274	-1.056436	0.612516
H	0.812667	-1.021882	1.082863
O	0.928552	-2.093885	-1.815277
H	1.227702	-1.798303	-0.926032
H	0.241135	-2.741060	-1.634212
O	1.204425	1.661907	-0.381256
H	0.746398	1.903520	0.455684
H	1.731355	2.428076	-0.626079
O	-0.067129	2.052877	1.995980
H	0.668385	2.069619	2.615100
H	-0.397288	1.130229	2.033061

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.976459
O1	H2	0.979080
H4	O11	0.969427
O5	H6	0.990857
O5	H9	0.962220
O7	H8	0.988696
O7	H10	0.961951
O11	H12	0.976101
O13	H14	0.983675
O13	H15	0.961334
O16	H17	0.984192
O16	H18	0.961566
O19	H21	0.980642
O19	H20	0.961546

Solvation input


CPCM Dielectric	-0.06113640Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.00982143	Eh
Nuclear Repulsion	392.72348805	Eh
Electronic Energy	-926.73330947	Eh
One Electron Energy	-1518.37351705	Eh
Two Electron Energy	591.64020758	Eh
Potential Energy	-1064.68133972	Eh
Kinetic Energy	530.67151829	Eh
Virial Ratio	2.00629071

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.46182	-0.07599	-0.53781
y	0.82905	0.11188	0.94093
z	2.01475	0.29287	2.30763
μ [Debye]			6.48020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00982143	Eh
Dispersion correction	-0.00752245	Eh
Final Single Point Energy	-533.95827007	Eh
CPCM Dielectric	-0.0611364	Eh
Nuclear Repulsion	392.72348805	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF26_orca
O	-0.481907	0.289259	-2.120894
H	0.001230	-0.562268	-2.129772
H	0.077743	0.864157	-1.564337
H	1.776376	-0.148451	0.290882
O	-0.822773	-0.574942	1.784923
H	-1.454642	-0.555174	1.021937
O	-2.404364	-0.406287	-0.356763
H	-1.738698	-0.132219	-1.034477
H	-1.257443	-1.073214	2.483961
H	-2.941597	0.377978	-0.209591
O	1.667274	-1.056436	0.612516
H	0.812667	-1.021882	1.082863
O	0.928552	-2.093885	-1.815277
H	1.227702	-1.798303	-0.926032
H	0.241135	-2.741060	-1.634212
O	1.204425	1.661907	-0.381256
H	0.746398	1.903520	0.455684
H	1.731355	2.428076	-0.626079
O	-0.067129	2.052877	1.995980
H	0.668385	2.069619	2.615100
H	-0.397288	1.130229	2.033061

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.976459
O1	H2	0.979080
H4	O11	0.969427
O5	H6	0.990857
O5	H9	0.962220
O7	H8	0.988696
O7	H10	0.961951
O11	H12	0.976101
O13	H14	0.983675
O13	H15	0.961334
O16	H17	0.984192
O16	H18	0.961566
O19	H21	0.980642
O19	H20	0.961546

Solvation input


CPCM Dielectric	-0.06113826Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.00977874	Eh
Nuclear Repulsion	392.72348805	Eh
Electronic Energy	-926.73326679	Eh
One Electron Energy	-1518.37124599	Eh
Two Electron Energy	591.63797920	Eh
Potential Energy	-1064.67843065	Eh
Kinetic Energy	530.66865191	Eh
Virial Ratio	2.00629607

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.46182	-0.07606	-0.53788
y	0.82905	0.11162	0.94067
z	2.01475	0.29287	2.30762
μ [Debye]			6.47999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00977874	Eh
Dispersion correction	-0.00752245	Eh
Final Single Point Energy	-533.95822739	Eh
CPCM Dielectric	-0.06113826	Eh
Nuclear Repulsion	392.72348805	Eh

Report data

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GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances