/7H2O/7H2O-solo/water CONF103

Title:	/7H2O/7H2O-solo/water CONF103_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495995
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 )

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF103_orca
O	0.234493	2.404736	-1.588681
H	0.915736	1.999040	-1.000887
H	0.087781	3.281265	-1.219500
H	-0.708574	1.197713	2.485156
O	-1.712875	0.861303	-0.563107
H	-2.574526	1.286512	-0.611330
O	-0.662877	-2.122080	1.942239
H	-1.567563	-2.286638	2.224712
H	-1.076004	1.469790	-1.011205
H	-0.557151	-1.152376	2.020970
O	-0.372854	0.613355	1.798269
H	-0.955034	0.755869	1.019022
O	-0.814780	-1.828768	-0.834835
H	-1.207077	-0.939454	-0.855835
H	-0.786249	-2.043404	0.119252
O	1.845161	-1.317221	-1.120282
H	2.244646	-1.902044	-0.469113
H	0.881017	-1.512702	-1.062763
O	1.914261	1.125019	0.116175
H	1.938733	0.249404	-0.330215
H	1.249115	1.011312	0.815015

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	H2	0.987007
O1	H3	0.962352
H4	O11	0.962287
O5	H9	0.988258
O5	H6	0.962066
O7	H10	0.978623
O7	H8	0.961939
O11	H12	0.983092
O13	H15	0.978348
O13	H14	0.972223
O16	H17	0.962095
O16	H18	0.985441
O19	H21	0.971456
O19	H20	0.983140

Solvation input


CPCM Dielectric	-0.06983896Eh
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	-534.01031039	Eh
Nuclear Repulsion	391.94178537	Eh
Electronic Energy	-925.95209576	Eh
One Electron Energy	-1516.84510377	Eh
Two Electron Energy	590.89300800	Eh
Potential Energy	-1064.67725463	Eh
Kinetic Energy	530.66694424	Eh
Virial Ratio	2.00630031

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.47728	-0.26267	-2.73995
y	1.61611	0.18157	1.79768
z	2.18388	0.14728	2.33117
μ [Debye]			10.22211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01031039	Eh
Dispersion correction	-0.00749298	Eh
Final Single Point Energy	-533.95834825	Eh
CPCM Dielectric	-0.06983896	Eh
Nuclear Repulsion	391.94178537	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF103_orca
O	0.234769	2.404314	-1.587989
H	0.916684	1.998825	-1.000686
H	0.087667	3.280796	-1.218899
H	-0.709207	1.198287	2.484544
O	-1.712228	0.859905	-0.564052
H	-2.574748	1.283508	-0.611448
O	-0.663908	-2.123145	1.946008
H	-1.572007	-2.282701	2.220284
H	-1.076457	1.471381	-1.009606
H	-0.555279	-1.153253	2.020115
O	-0.373298	0.612832	1.798695
H	-0.953365	0.756416	1.018072
O	-0.814256	-1.830123	-0.832412
H	-1.205904	-0.940497	-0.857166
H	-0.789052	-2.042214	0.122437
O	1.843843	-1.315097	-1.121959
H	2.250321	-1.903075	-0.477804
H	0.880649	-1.512088	-1.056480
O	1.915035	1.124832	0.117347
H	1.937612	0.250149	-0.330915
H	1.248508	1.011575	0.814976

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	H2	0.987094
O1	H3	0.962334
H4	O11	0.962279
O5	H9	0.988244
O5	H6	0.962095
O7	H10	0.978766
O7	H8	0.961940
O11	H12	0.983090
O13	H15	0.978445
O13	H14	0.972335
O16	H17	0.962226
O16	H18	0.985310
O19	H21	0.971479
O19	H20	0.983117

Solvation input


CPCM Dielectric	-0.06999352Eh
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	-534.01025571	Eh
Nuclear Repulsion	391.92952863	Eh
Electronic Energy	-925.93978433	Eh
One Electron Energy	-1516.81323958	Eh
Two Electron Energy	590.87345525	Eh
Potential Energy	-1064.67561676	Eh
Kinetic Energy	530.66536105	Eh
Virial Ratio	2.00630321

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.47585	-0.26310	-2.73895
y	1.62317	0.18142	1.80459
z	2.16925	0.14623	2.31549
μ [Debye]			10.20520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01025571	Eh
Dispersion correction	-0.00749379	Eh
Final Single Point Energy	-533.95829315	Eh
CPCM Dielectric	-0.06999352	Eh
Nuclear Repulsion	391.92952863	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF103_orca
O	0.234600	2.404856	-1.587548
H	0.916253	1.999197	-1.000119
H	0.086880	3.280983	-1.217888
H	-0.708696	1.198618	2.484411
O	-1.711978	0.859957	-0.563420
H	-2.573953	1.284511	-0.611940
O	-0.665518	-2.121946	1.945082
H	-1.572701	-2.282657	2.221519
H	-1.075582	1.468438	-1.012248
H	-0.557308	-1.152241	2.021454
O	-0.372550	0.613311	1.798546
H	-0.954030	0.755096	1.018676
O	-0.813962	-1.830120	-0.832395
H	-1.206561	-0.940886	-0.854885
H	-0.786629	-2.043799	0.122020
O	1.844007	-1.314644	-1.123105
H	2.249664	-1.902210	-0.478180
H	0.880629	-1.511574	-1.059080
O	1.914962	1.124806	0.116902
H	1.938329	0.249556	-0.330271
H	1.249522	1.011375	0.815531

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	H2	0.987058
O1	H3	0.962324
H4	O11	0.962283
O5	H9	0.988279
O5	H6	0.962082
O7	H10	0.978708
O7	H8	0.961887
O11	H12	0.983066
O13	H15	0.978424
O13	H14	0.972305
O16	H17	0.962143
O16	H18	0.985382
O19	H21	0.971473
O19	H20	0.983144

Solvation input


CPCM Dielectric	-0.06986998Eh
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	-534.01036861	Eh
Nuclear Repulsion	391.94953100	Eh
Electronic Energy	-925.95989961	Eh
One Electron Energy	-1516.85890041	Eh
Two Electron Energy	590.89900080	Eh
Potential Energy	-1064.67813639	Eh
Kinetic Energy	530.66776777	Eh
Virial Ratio	2.00629886

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.47486	-0.26308	-2.73794
y	1.61642	0.18109	1.79751
z	2.17319	0.14687	2.32006
μ [Debye]			10.20210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01036861	Eh
Dispersion correction	-0.00749371	Eh
Final Single Point Energy	-533.95839556	Eh
CPCM Dielectric	-0.06986998	Eh
Nuclear Repulsion	391.949531	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF103_orca
O	0.234698	2.404935	-1.586878
H	0.916207	1.999696	-0.999059
H	0.086911	3.281323	-1.217860
H	-0.708352	1.198583	2.483984
O	-1.711381	0.858589	-0.564416
H	-2.573847	1.282251	-0.612007
O	-0.667678	-2.121283	1.946578
H	-1.575601	-2.280771	2.221314
H	-1.075392	1.469460	-1.010582
H	-0.558729	-1.151672	2.022670
O	-0.372442	0.613004	1.798222
H	-0.953678	0.755106	1.018230
O	-0.813054	-1.831215	-0.830997
H	-1.205436	-0.941914	-0.854573
H	-0.786399	-2.044096	0.123573
O	1.843713	-1.313316	-1.124919
H	2.251155	-1.901341	-0.481614
H	0.880653	-1.512039	-1.060584
O	1.915464	1.124727	0.117306
H	1.938768	0.249947	-0.330912
H	1.249797	1.010652	0.815592

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	H2	0.987018
O1	H3	0.962326
H4	O11	0.962293
O5	H9	0.988286
O5	H6	0.962082
O7	H10	0.978675
O7	H8	0.961894
O11	H12	0.983064
O13	H15	0.978383
O13	H14	0.972304
O16	H17	0.962093
O16	H18	0.985451
O19	H21	0.971457
O19	H20	0.983200

Solvation input


CPCM Dielectric	-0.06992171Eh
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	-534.01030475	Eh
Nuclear Repulsion	391.95548498	Eh
Electronic Energy	-925.96578973	Eh
One Electron Energy	-1516.87126429	Eh
Two Electron Energy	590.90547456	Eh
Potential Energy	-1064.67727929	Eh
Kinetic Energy	530.66697454	Eh
Virial Ratio	2.00630024

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.47426	-0.26319	-2.73745
y	1.61836	0.18134	1.79970
z	2.17111	0.14680	2.31791
μ [Debye]			10.20059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01030475	Eh
Dispersion correction	-0.00749341	Eh
Final Single Point Energy	-533.95832234	Eh
CPCM Dielectric	-0.06992171	Eh
Nuclear Repulsion	391.95548498	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF103_orca
O	0.234439	2.405785	-1.585043
H	0.916996	1.999925	-0.998853
H	0.085617	3.281023	-1.213723
H	-0.708361	1.198937	2.483663
O	-1.710282	0.856497	-0.564396
H	-2.572676	1.280142	-0.613139
O	-0.672292	-2.120551	1.950277
H	-1.582226	-2.276727	2.220481
H	-1.074207	1.465628	-1.012913
H	-0.561464	-1.150890	2.023798
O	-0.371954	0.612908	1.798539
H	-0.952063	0.755297	1.017750
O	-0.810950	-1.832943	-0.827940
H	-1.204113	-0.944003	-0.853082
H	-0.785985	-2.044942	0.126914
O	1.843361	-1.310714	-1.129688
H	2.255103	-1.900586	-0.490796
H	0.880636	-1.509811	-1.060348
O	1.916609	1.124585	0.117696
H	1.938782	0.250279	-0.331652
H	1.250404	1.010786	0.815535

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	H2	0.987028
O1	H3	0.962324
H4	O11	0.962286
O5	H9	0.988332
O5	H6	0.962068
O7	H10	0.978739
O7	H8	0.961967
O11	H12	0.983073
O13	H15	0.978424
O13	H14	0.972329
O16	H17	0.962114
O16	H18	0.985539
O19	H21	0.971472
O19	H20	0.983268

Solvation input


CPCM Dielectric	-0.06992236Eh
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	-534.01034419	Eh
Nuclear Repulsion	391.93972215	Eh
Electronic Energy	-925.95006633	Eh
One Electron Energy	-1516.83626303	Eh
Two Electron Energy	590.88619670	Eh
Potential Energy	-1064.67724215	Eh
Kinetic Energy	530.66689797	Eh
Virial Ratio	2.00630046

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.47329	-0.26407	-2.73737
y	1.61805	0.18149	1.79954
z	2.15976	0.14599	2.30575
μ [Debye]			10.18243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01034419	Eh
Dispersion correction	-0.00749353	Eh
Final Single Point Energy	-533.9583539	Eh
CPCM Dielectric	-0.06992236	Eh
Nuclear Repulsion	391.93972215	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF103_orca
O	0.234789	2.405140	-1.585507
H	0.916750	2.000120	-0.998065
H	0.086079	3.281097	-1.215802
H	-0.708433	1.199284	2.483590
O	-1.710431	0.856779	-0.564609
H	-2.573075	1.279985	-0.612784
O	-0.671888	-2.120448	1.948834
H	-1.580379	-2.278664	2.222467
H	-1.074625	1.467780	-1.010865
H	-0.562096	-1.150735	2.023619
O	-0.371963	0.613249	1.798511
H	-0.952770	0.754611	1.018022
O	-0.811203	-1.832374	-0.829169
H	-1.204152	-0.943335	-0.853294
H	-0.785501	-2.044943	0.125591
O	1.843916	-1.311719	-1.129203
H	2.253501	-1.900309	-0.487812
H	0.880967	-1.509860	-1.061175
O	1.916528	1.124362	0.117296
H	1.938638	0.250125	-0.332082
H	1.250723	1.010478	0.815513

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	H2	0.987016
O1	H3	0.962339
H4	O11	0.962280
O5	H9	0.988289
O5	H6	0.962070
O7	H10	0.978770
O7	H8	0.961906
O11	H12	0.983099
O13	H15	0.978475
O13	H14	0.972307
O16	H17	0.962071
O16	H18	0.985474
O19	H21	0.971480
O19	H20	0.983219

Solvation input


CPCM Dielectric	-0.06997567Eh
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	-534.01033914	Eh
Nuclear Repulsion	391.94041441	Eh
Electronic Energy	-925.95075355	Eh
One Electron Energy	-1516.83884866	Eh
Two Electron Energy	590.88809512	Eh
Potential Energy	-1064.67722901	Eh
Kinetic Energy	530.66688987	Eh
Virial Ratio	2.00630047

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.47533	-0.26377	-2.73910
y	1.61949	0.18168	1.80116
z	2.16798	0.14697	2.31495
μ [Debye]			10.20077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01033914	Eh
Dispersion correction	-0.00749319	Eh
Final Single Point Energy	-533.9583509	Eh
CPCM Dielectric	-0.06997567	Eh
Nuclear Repulsion	391.94041441	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF103_orca
O	0.234810	2.405295	-1.585197
H	0.916625	2.000290	-0.997614
H	0.085438	3.280932	-1.214998
H	-0.708077	1.199852	2.483324
O	-1.709861	0.856009	-0.564762
H	-2.572596	1.279024	-0.613018
O	-0.674592	-2.119895	1.950179
H	-1.583972	-2.276556	2.221781
H	-1.074188	1.467236	-1.010891
H	-0.563042	-1.150390	2.025553
O	-0.371830	0.613283	1.798582
H	-0.953057	0.753833	1.018257
O	-0.810503	-1.832841	-0.828280
H	-1.203663	-0.943892	-0.852138
H	-0.784049	-2.045297	0.126501
O	1.843388	-1.309822	-1.130842
H	2.256047	-1.899588	-0.492430
H	0.881312	-1.511936	-1.062111
O	1.916548	1.124620	0.117357
H	1.939279	0.250514	-0.332169
H	1.251354	1.009951	0.815998

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	H2	0.986993
O1	H3	0.962341
H4	O11	0.962287
O5	H9	0.988286
O5	H6	0.962072
O7	H10	0.978808
O7	H8	0.961916
O11	H12	0.983100
O13	H15	0.978491
O13	H14	0.972304
O16	H17	0.962123
O16	H18	0.985477
O19	H21	0.971458
O19	H20	0.983184

Solvation input


CPCM Dielectric	-0.06992779Eh
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	-534.01036150	Eh
Nuclear Repulsion	391.94394673	Eh
Electronic Energy	-925.95430823	Eh
One Electron Energy	-1516.85041640	Eh
Two Electron Energy	590.89610817	Eh
Potential Energy	-1064.67777318	Eh
Kinetic Energy	530.66741168	Eh
Virial Ratio	2.00629952

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.47087	-0.26362	-2.73449
y	1.61534	0.18137	1.79671
z	2.16578	0.14661	2.31239
μ [Debye]			10.18394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0103615	Eh
Dispersion correction	-0.00749236	Eh
Final Single Point Energy	-533.9583668	Eh
CPCM Dielectric	-0.06992779	Eh
Nuclear Repulsion	391.94394673	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF103_orca
O	0.234810	2.405295	-1.585197
H	0.916625	2.000290	-0.997614
H	0.085438	3.280932	-1.214998
H	-0.708077	1.199852	2.483324
O	-1.709861	0.856009	-0.564762
H	-2.572596	1.279024	-0.613018
O	-0.674592	-2.119895	1.950179
H	-1.583972	-2.276556	2.221781
H	-1.074188	1.467236	-1.010891
H	-0.563042	-1.150390	2.025553
O	-0.371830	0.613283	1.798582
H	-0.953057	0.753833	1.018257
O	-0.810503	-1.832841	-0.828280
H	-1.203663	-0.943892	-0.852138
H	-0.784049	-2.045297	0.126501
O	1.843388	-1.309822	-1.130842
H	2.256047	-1.899588	-0.492430
H	0.881312	-1.511936	-1.062111
O	1.916548	1.124620	0.117357
H	1.939279	0.250514	-0.332169
H	1.251354	1.009951	0.815998

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	H2	0.986993
O1	H3	0.962341
H4	O11	0.962287
O5	H9	0.988286
O5	H6	0.962072
O7	H10	0.978808
O7	H8	0.961916
O11	H12	0.983100
O13	H15	0.978491
O13	H14	0.972304
O16	H17	0.962123
O16	H18	0.985477
O19	H21	0.971458
O19	H20	0.983184

Solvation input


CPCM Dielectric	-0.06993086Eh
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	-534.01034872	Eh
Nuclear Repulsion	391.94394673	Eh
Electronic Energy	-925.95429545	Eh
One Electron Energy	-1516.85007668	Eh
Two Electron Energy	590.89578122	Eh
Potential Energy	-1064.67747492	Eh
Kinetic Energy	530.66712620	Eh
Virial Ratio	2.00630004

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.47087	-0.26364	-2.73451
y	1.61534	0.18147	1.79681
z	2.16578	0.14661	2.31239
μ [Debye]			10.18408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01034872	Eh
Dispersion correction	-0.00749236	Eh
Final Single Point Energy	-533.95835402	Eh
CPCM Dielectric	-0.06993086	Eh
Nuclear Repulsion	391.94394673	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