/15H2O/14H2OH3O/water CONF21

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF21_orca
O	-0.752123	0.259248	1.250202
H	-1.489263	3.219643	2.762427
H	-3.746699	-0.936699	0.537295
O	3.177440	-0.680239	-0.003326
H	2.579086	-0.836328	0.763688
O	1.881632	2.596689	2.362740
H	0.920235	2.754363	2.317944
H	4.046069	-0.984174	0.278872
H	2.258577	3.452381	2.586802
O	-0.872122	2.876351	2.108972
H	-1.178640	3.209130	1.239858
O	-3.021468	-0.536102	0.046917
H	-3.376394	0.311143	-0.328631
O	1.410672	-1.095291	2.008209
H	0.592559	-0.599093	1.765637
H	0.067359	-4.615006	-0.986549
O	0.113096	-0.571321	-2.683588
H	-0.717112	-1.126920	-2.395904
H	0.147656	0.246656	-2.063106
O	1.962815	-2.112207	-1.974845
H	1.406685	-2.763000	-1.493780
H	2.461687	-1.632461	-1.274970
O	0.089047	-3.692312	-0.713407
H	0.193000	-3.704606	0.270792
H	0.928955	-1.173960	-2.431555
O	0.437444	-3.652314	1.940211
H	0.806978	-2.752277	2.054618
H	-0.432677	-3.612761	2.348987
O	-1.664004	3.350201	-0.480405
H	-1.520425	4.188574	-0.931562
H	-0.980663	2.736004	-0.828710
O	0.149531	1.381305	-1.056195
H	1.074697	1.676589	-0.828222
H	-0.156978	0.923139	-0.235695
O	2.584901	2.039936	-0.240225
H	2.929661	1.129161	-0.180972
H	2.361796	2.270622	0.687622
O	-3.873100	1.769504	-0.989990
H	-3.134090	2.391180	-0.831973
H	-3.870188	1.629420	-1.941099
O	-1.786266	-2.028639	-1.886927
H	-1.242995	-2.689198	-1.406642
H	-1.621984	-0.076295	0.932879
H	-2.272319	-1.531540	-1.192703
H	-0.916156	1.115358	1.694551
H	1.701116	-0.714513	2.841545

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.984856
O1	H45	0.978405
H2	O10	0.962141
H3	O12	0.962761
O4	H8	0.962564
O4	H5	0.985242
O6	H9	0.961509
O6	H7	0.975270
O10	H11	0.979824
O12	H13	0.992387
O14	H46	0.961144
O14	H15	0.987098
H16	O23	0.962518
O17	H19	1.027268
O17	H25	1.045141
O17	H18	1.039566
O20	H21	0.981955
O20	H22	0.984304
O23	H24	0.989750
O26	H27	0.979648
O26	H28	0.962171
O29	H30	0.962822
O29	H31	0.982603
O32	H33	0.997545
O32	H34	0.988476
O35	H37	0.981780
O35	H36	0.975644
O38	H39	0.978563
O38	H40	0.961374
O41	H42	0.980895
O41	H44	0.982498

Solvation input


CPCM Dielectric	-0.16234772Eh
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	-1144.80450626	Eh
Nuclear Repulsion	1482.49667516	Eh
Electronic Energy	-2627.30118142	Eh
One Electron Energy	-4515.02639111	Eh
Two Electron Energy	1887.72520969	Eh
Potential Energy	-2282.25288309	Eh
Kinetic Energy	1137.44837684	Eh
Virial Ratio	2.00646722

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.52969	-0.31756	-1.84725
y	1.41080	-0.15826	1.25254
z	3.62849	-0.47422	3.15427
μ [Debye]			9.82154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80450626	Eh
Dispersion correction	-0.02097578	Eh
Final Single Point Energy	-1144.67641351	Eh
CPCM Dielectric	-0.16234772	Eh
Nuclear Repulsion	1482.49667516	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF21_orca
O	-0.752048	0.260911	1.250469
H	-1.489416	3.221009	2.764799
H	-3.744734	-0.935587	0.538838
O	3.177795	-0.680025	-0.001172
H	2.580006	-0.841954	0.765174
O	1.880346	2.596682	2.362623
H	0.918778	2.755896	2.316667
H	4.047546	-0.983308	0.279092
H	2.258474	3.452794	2.584359
O	-0.873727	2.877787	2.109825
H	-1.183934	3.208220	1.241219
O	-3.020359	-0.534647	0.047419
H	-3.378049	0.308548	-0.334344
O	1.411743	-1.096716	2.008452
H	0.594008	-0.599501	1.764056
H	0.068312	-4.616264	-0.985947
O	0.113532	-0.571529	-2.683417
H	-0.716636	-1.127203	-2.395624
H	0.147320	0.246551	-2.063047
O	1.963760	-2.112111	-1.973913
H	1.406861	-2.766128	-1.497661
H	2.459543	-1.634177	-1.270611
O	0.089660	-3.693058	-0.714693
H	0.191259	-3.703763	0.270010
H	0.929817	-1.173241	-2.430767
O	0.436578	-3.654080	1.939240
H	0.812788	-2.756460	2.056165
H	-0.435713	-3.606983	2.342760
O	-1.663535	3.350120	-0.480709
H	-1.523294	4.188045	-0.933851
H	-0.978467	2.737368	-0.828229
O	0.150084	1.381539	-1.056231
H	1.076067	1.675752	-0.829398
H	-0.156098	0.923896	-0.235354
O	2.585026	2.040717	-0.241240
H	2.929307	1.129450	-0.182751
H	2.362645	2.271674	0.686966
O	-3.873448	1.770597	-0.987490
H	-3.134091	2.392907	-0.831924
H	-3.873863	1.629957	-1.939581
O	-1.786114	-2.028496	-1.886239
H	-1.243509	-2.690377	-1.407485
H	-1.622537	-0.073533	0.934092
H	-2.271201	-1.531546	-1.191272
H	-0.914804	1.116879	1.695721
H	1.701383	-0.717291	2.844865

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.984733
O1	H45	0.978478
H2	O10	0.962219
H3	O12	0.962790
O4	H8	0.962806
O4	H5	0.985322
O6	H9	0.961808
O6	H7	0.975743
O10	H11	0.979740
O12	H13	0.992302
O14	H46	0.963038
O14	H15	0.987746
H16	O23	0.962468
O17	H19	1.027256
O17	H25	1.045089
O17	H18	1.039604
O20	H21	0.982187
O20	H22	0.984305
O23	H24	0.989988
O26	H27	0.980269
O26	H28	0.962257
O29	H30	0.962873
O29	H31	0.982626
O32	H33	0.997727
O32	H34	0.988445
O35	H37	0.982019
O35	H36	0.975888
O38	H39	0.978836
O38	H40	0.962422
O41	H42	0.980669
O41	H44	0.982470

Solvation input


CPCM Dielectric	-0.16228662Eh
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	-1144.80455295	Eh
Nuclear Repulsion	1482.35824571	Eh
Electronic Energy	-2627.16279866	Eh
One Electron Energy	-4514.76722641	Eh
Two Electron Energy	1887.60442775	Eh
Potential Energy	-2282.23821346	Eh
Kinetic Energy	1137.43366051	Eh
Virial Ratio	2.00648028

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.53423	-0.31754	-1.85177
y	1.40345	-0.15812	1.24533
z	3.61690	-0.47272	3.14418
μ [Debye]			9.80018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80455295	Eh
Dispersion correction	-0.02097055	Eh
Final Single Point Energy	-1144.67645174	Eh
CPCM Dielectric	-0.16228662	Eh
Nuclear Repulsion	1482.35824571	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF21_orca
O	-0.751174	0.262012	1.251178
H	-1.491372	3.223060	2.765911
H	-3.741774	-0.935469	0.539498
O	3.178302	-0.682245	0.000607
H	2.581021	-0.840419	0.768329
O	1.878631	2.597468	2.360187
H	0.916553	2.756226	2.316420
H	4.048361	-0.984804	0.281110
H	2.256644	3.453949	2.581396
O	-0.876414	2.878554	2.110844
H	-1.185222	3.210156	1.242255
O	-3.019480	-0.533068	0.046190
H	-3.377005	0.313784	-0.327343
O	1.413859	-1.098684	2.008939
H	0.596579	-0.600174	1.764226
H	0.068782	-4.618299	-0.987686
O	0.114548	-0.572128	-2.682768
H	-0.716067	-1.126837	-2.394349
H	0.149680	0.245565	-2.061947
O	1.963887	-2.114155	-1.972613
H	1.406388	-2.766272	-1.494381
H	2.460413	-1.634150	-1.271289
O	0.088991	-3.695141	-0.716266
H	0.193662	-3.706622	0.268292
H	0.930414	-1.174495	-2.430898
O	0.436734	-3.654977	1.937344
H	0.811320	-2.756614	2.055680
H	-0.438091	-3.606749	2.335429
O	-1.664334	3.349670	-0.480923
H	-1.526253	4.186933	-0.936019
H	-0.979617	2.736761	-0.829030
O	0.150729	1.381852	-1.056190
H	1.076462	1.677504	-0.829307
H	-0.155382	0.924808	-0.234945
O	2.586028	2.039837	-0.243596
H	2.929747	1.128342	-0.182980
H	2.362577	2.273143	0.683905
O	-3.875166	1.771797	-0.986838
H	-3.135632	2.394498	-0.831666
H	-3.875626	1.629639	-1.939203
O	-1.785983	-2.028239	-1.886251
H	-1.244085	-2.689901	-1.406775
H	-1.621250	-0.072700	0.933797
H	-2.271655	-1.530345	-1.192398
H	-0.914732	1.118015	1.696192
H	1.703053	-0.721755	2.847792

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.984782
O1	H45	0.978535
H2	O10	0.962274
H3	O12	0.962802
O4	H8	0.962926
O4	H5	0.985475
O6	H9	0.961970
O6	H7	0.976071
O10	H11	0.979678
O12	H13	0.992224
O14	H46	0.964045
O14	H15	0.988101
H16	O23	0.962444
O17	H19	1.027266
O17	H25	1.044951
O17	H18	1.039620
O20	H21	0.982226
O20	H22	0.984275
O23	H24	0.990173
O26	H27	0.980497
O26	H28	0.962349
O29	H30	0.962906
O29	H31	0.982687
O32	H33	0.997932
O32	H34	0.988452
O35	H37	0.982151
O35	H36	0.976033
O38	H39	0.979155
O38	H40	0.962917
O41	H42	0.980483
O41	H44	0.982450

Solvation input


CPCM Dielectric	-0.16238943Eh
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	-1144.80456165	Eh
Nuclear Repulsion	1482.20309186	Eh
Electronic Energy	-2627.00765351	Eh
One Electron Energy	-4514.46179147	Eh
Two Electron Energy	1887.45413796	Eh
Potential Energy	-2282.23216605	Eh
Kinetic Energy	1137.42760440	Eh
Virial Ratio	2.00648565

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.53389	-0.31693	-1.85083
y	1.41653	-0.15764	1.25889
z	3.62473	-0.47018	3.15456
μ [Debye]			9.83173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80456165	Eh
Dispersion correction	-0.02096643	Eh
Final Single Point Energy	-1144.67645974	Eh
CPCM Dielectric	-0.16238943	Eh
Nuclear Repulsion	1482.20309186	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF21_orca
O	-0.751174	0.262012	1.251178
H	-1.491372	3.223060	2.765911
H	-3.741774	-0.935469	0.539498
O	3.178302	-0.682245	0.000607
H	2.581021	-0.840419	0.768329
O	1.878631	2.597468	2.360187
H	0.916553	2.756226	2.316420
H	4.048361	-0.984804	0.281110
H	2.256644	3.453949	2.581396
O	-0.876414	2.878554	2.110844
H	-1.185222	3.210156	1.242255
O	-3.019480	-0.533068	0.046190
H	-3.377005	0.313784	-0.327343
O	1.413859	-1.098684	2.008939
H	0.596579	-0.600174	1.764226
H	0.068782	-4.618299	-0.987686
O	0.114548	-0.572128	-2.682768
H	-0.716067	-1.126837	-2.394349
H	0.149680	0.245565	-2.061947
O	1.963887	-2.114155	-1.972613
H	1.406388	-2.766272	-1.494381
H	2.460413	-1.634150	-1.271289
O	0.088991	-3.695141	-0.716266
H	0.193662	-3.706622	0.268292
H	0.930414	-1.174495	-2.430898
O	0.436734	-3.654977	1.937344
H	0.811320	-2.756614	2.055680
H	-0.438091	-3.606749	2.335429
O	-1.664334	3.349670	-0.480923
H	-1.526253	4.186933	-0.936019
H	-0.979617	2.736761	-0.829030
O	0.150729	1.381852	-1.056190
H	1.076462	1.677504	-0.829307
H	-0.155382	0.924808	-0.234945
O	2.586028	2.039837	-0.243596
H	2.929747	1.128342	-0.182980
H	2.362577	2.273143	0.683905
O	-3.875166	1.771797	-0.986838
H	-3.135632	2.394498	-0.831666
H	-3.875626	1.629639	-1.939203
O	-1.785983	-2.028239	-1.886251
H	-1.244085	-2.689901	-1.406775
H	-1.621250	-0.072700	0.933797
H	-2.271655	-1.530345	-1.192398
H	-0.914732	1.118015	1.696192
H	1.703053	-0.721755	2.847792

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.984782
O1	H45	0.978535
H2	O10	0.962274
H3	O12	0.962802
O4	H8	0.962926
O4	H5	0.985475
O6	H9	0.961970
O6	H7	0.976071
O10	H11	0.979678
O12	H13	0.992224
O14	H46	0.964045
O14	H15	0.988101
H16	O23	0.962444
O17	H19	1.027266
O17	H25	1.044951
O17	H18	1.039620
O20	H21	0.982226
O20	H22	0.984275
O23	H24	0.990173
O26	H27	0.980497
O26	H28	0.962349
O29	H30	0.962906
O29	H31	0.982687
O32	H33	0.997932
O32	H34	0.988452
O35	H37	0.982151
O35	H36	0.976033
O38	H39	0.979155
O38	H40	0.962917
O41	H42	0.980483
O41	H44	0.982450

Solvation input


CPCM Dielectric	-0.16238875Eh
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	-1144.80458094	Eh
Nuclear Repulsion	1482.20309186	Eh
Electronic Energy	-2627.00767280	Eh
One Electron Energy	-4514.46290121	Eh
Two Electron Energy	1887.45522841	Eh
Potential Energy	-2282.23346022	Eh
Kinetic Energy	1137.42887928	Eh
Virial Ratio	2.00648454

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.53389	-0.31693	-1.85083
y	1.41653	-0.15774	1.25879
z	3.62473	-0.47015	3.15458
μ [Debye]			9.83170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80458094	Eh
Dispersion correction	-0.02096643	Eh
Final Single Point Energy	-1144.67647903	Eh
CPCM Dielectric	-0.16238875	Eh
Nuclear Repulsion	1482.20309186	Eh

Report data

This HTML file

Title:	/15H2O/14H2OH3O/water CONF21_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497027
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H31O15
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 )

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