/15H2O/14H2O/water CONF382

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF382_orca
O	-3.225797	-1.328642	-1.488989
H	-0.034904	-2.380763	1.730682
H	2.067292	1.257487	-0.733315
O	-3.475783	-2.191321	1.078515
H	-2.506566	-2.255641	1.219226
O	0.686655	1.862913	2.733509
H	0.108689	1.961525	3.496268
H	-3.736085	-1.410436	1.576111
H	0.138898	1.448957	2.028629
O	-0.757177	-2.145279	1.101889
H	-0.672657	-1.173230	0.972879
O	2.137021	0.308585	-0.489933
H	1.809228	-0.195278	-1.263343
O	-0.427696	0.514676	0.678542
H	0.441033	0.431334	0.235146
H	-1.056911	0.833042	-0.021793
O	0.961696	-0.990680	-2.597400
H	1.507338	-1.453524	-3.240396
H	0.327034	-1.666376	-2.235116
O	2.602268	-0.241967	2.250277
H	2.518854	-0.138653	1.285625
H	2.012619	0.445726	2.601442
O	1.875599	3.978019	1.501078
H	1.426296	3.265833	2.005087
H	2.807202	3.873048	1.717019
O	-0.400093	1.227792	-3.420406
H	0.225295	1.946937	-3.291686
H	0.100984	0.418292	-3.182398
O	1.331755	-2.589406	2.759808
H	1.869196	-3.257965	2.322796
H	1.807517	-1.742594	2.591398
O	-0.754210	-2.733057	-1.584385
H	-1.623617	-2.326818	-1.746539
H	-0.642288	-2.626432	-0.615831
O	-2.118593	1.223897	-1.255791
H	-2.585362	0.372595	-1.365048
H	-1.526127	1.276615	-2.035381
O	1.672145	2.957742	-1.017111
H	0.724099	2.849192	-1.143265
H	-4.030202	-1.501992	-1.987632
H	1.752754	3.354801	-0.120394
H	-3.406988	-1.637697	-0.570505

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	H40	0.962166
O1	H42	0.985879
H2	O10	0.986160
H3	O12	0.982096
O4	H8	0.961842
O4	H5	0.981488
O6	H7	0.962066
O6	H9	0.983999
O10	H11	0.984209
O12	H13	0.979535
O14	H16	0.993850
O14	H15	0.978895
O17	H18	0.961974
O17	H19	0.995294
O20	H21	0.973748
O20	H22	0.971558
O23	H24	0.981380
O23	H25	0.962047
O26	H27	0.961690
O26	H28	0.981334
O29	H30	0.962701
O29	H31	0.985800
O32	H33	0.973238
O32	H34	0.980812
O35	H37	0.980589
O35	H36	0.976998
O38	H41	0.984000
O38	H39	0.962543

Solvation input


CPCM Dielectric	-0.09992034Eh
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	-1068.04665120	Eh
Nuclear Repulsion	1278.64258691	Eh
Electronic Energy	-2346.68923811	Eh
One Electron Energy	-4021.74723438	Eh
Two Electron Energy	1675.05799627	Eh
Potential Energy	-2129.34622435	Eh
Kinetic Energy	1061.29957315	Eh
Virial Ratio	2.00635737

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.32708	-0.09099	-0.41807
y	0.21761	0.02535	0.24296
z	-0.22435	0.03945	-0.18490
μ [Debye]			1.31586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.0466512	Eh
Dispersion correction	-0.01863342	Eh
Final Single Point Energy	-1067.93302066	Eh
CPCM Dielectric	-0.09992034	Eh
Nuclear Repulsion	1278.64258691	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF382_orca
O	-3.226952	-1.328382	-1.489079
H	-0.034691	-2.380658	1.730634
H	2.071939	1.256281	-0.729382
O	-3.476066	-2.192705	1.078714
H	-2.506820	-2.254566	1.220494
O	0.687627	1.862907	2.734184
H	0.108435	1.963409	3.495890
H	-3.739442	-1.411545	1.575212
H	0.139973	1.450168	2.028435
O	-0.757144	-2.144725	1.102370
H	-0.671823	-1.172759	0.973496
O	2.139017	0.306245	-0.488671
H	1.809840	-0.194575	-1.263848
O	-0.427653	0.515282	0.679209
H	0.440843	0.429136	0.236228
H	-1.055612	0.832964	-0.022116
O	0.961343	-0.989088	-2.597646
H	1.506539	-1.451624	-3.241777
H	0.327917	-1.665369	-2.234129
O	2.602466	-0.243580	2.251395
H	2.518960	-0.140075	1.286663
H	2.013814	0.445238	2.602164
O	1.875109	3.979273	1.500388
H	1.426489	3.266221	2.003519
H	2.806755	3.875763	1.717700
O	-0.402753	1.227801	-3.420980
H	0.220974	1.948860	-3.293091
H	0.101986	0.420759	-3.183505
O	1.331663	-2.591413	2.759509
H	1.869821	-3.257829	2.321253
H	1.807549	-1.743682	2.595710
O	-0.754000	-2.732455	-1.584422
H	-1.624367	-2.327530	-1.746953
H	-0.642794	-2.625366	-0.615754
O	-2.119557	1.223102	-1.256077
H	-2.585521	0.371335	-1.365451
H	-1.527741	1.277569	-2.036337
O	1.674270	2.956087	-1.017142
H	0.726633	2.848319	-1.147355
H	-4.030533	-1.503395	-1.988483
H	1.751835	3.355130	-0.120564
H	-3.407915	-1.639275	-0.571222

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	H40	0.962173
O1	H42	0.985831
H2	O10	0.986062
H3	O12	0.982349
O4	H8	0.962335
O4	H5	0.981512
O6	H7	0.962164
O6	H9	0.984053
O10	H11	0.984178
O12	H13	0.979835
O14	H16	0.993535
O14	H15	0.978743
O17	H18	0.962332
O17	H19	0.995354
O20	H21	0.973855
O20	H22	0.971607
O23	H24	0.981246
O23	H25	0.962239
O26	H27	0.961934
O26	H28	0.981057
O29	H30	0.962181
O29	H31	0.985873
O32	H33	0.973611
O32	H34	0.980894
O35	H37	0.980825
O35	H36	0.977032
O38	H41	0.984431
O38	H39	0.962593

Solvation input


CPCM Dielectric	-0.09994043Eh
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	-1068.04658662	Eh
Nuclear Repulsion	1278.44680399	Eh
Electronic Energy	-2346.49339061	Eh
One Electron Energy	-4021.36535801	Eh
Two Electron Energy	1674.87196740	Eh
Potential Energy	-2129.34009208	Eh
Kinetic Energy	1061.29350546	Eh
Virial Ratio	2.00636307

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.32604	-0.09122	-0.41725
y	0.22990	0.02514	0.25504
z	-0.22979	0.03855	-0.19124
μ [Debye]			1.33467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04658662	Eh
Dispersion correction	-0.01862603	Eh
Final Single Point Energy	-1067.932993	Eh
CPCM Dielectric	-0.09994043	Eh
Nuclear Repulsion	1278.44680399	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF382_orca
O	-3.228632	-1.329511	-1.489990
H	-0.034347	-2.380060	1.731322
H	2.076038	1.252450	-0.726885
O	-3.477684	-2.195123	1.078573
H	-2.508409	-2.256071	1.220786
O	0.689262	1.864351	2.734779
H	0.109129	1.966906	3.495624
H	-3.743258	-1.413844	1.574553
H	0.141885	1.450769	2.029281
O	-0.757277	-2.144045	1.103743
H	-0.671607	-1.172166	0.975048
O	2.144716	0.302460	-0.485746
H	1.812597	-0.198745	-1.259910
O	-0.426691	0.515923	0.679902
H	0.441241	0.430369	0.236303
H	-1.055075	0.832138	-0.021081
O	0.961617	-0.984332	-2.597039
H	1.505902	-1.445987	-3.243099
H	0.326770	-1.660615	-2.235773
O	2.603426	-0.245250	2.254659
H	2.519536	-0.142064	1.289718
H	2.013762	0.443164	2.604556
O	1.873119	3.982654	1.498152
H	1.425762	3.269049	2.001225
H	2.804724	3.882042	1.717920
O	-0.408274	1.229572	-3.423994
H	0.215044	1.951208	-3.295596
H	0.098019	0.424132	-3.185337
O	1.332266	-2.593658	2.760103
H	1.868152	-3.260967	2.321488
H	1.810298	-1.747155	2.596516
O	-0.752546	-2.730665	-1.584221
H	-1.624265	-2.327951	-1.747161
H	-0.642329	-2.622836	-0.615422
O	-2.120845	1.221267	-1.257459
H	-2.586411	0.369040	-1.365804
H	-1.530277	1.276934	-2.038929
O	1.679526	2.953517	-1.017557
H	0.732387	2.845387	-1.151249
H	-4.031689	-1.505915	-1.989780
H	1.754867	3.354425	-0.121136
H	-3.410010	-1.639558	-0.572040

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	H40	0.962190
O1	H42	0.985728
H2	O10	0.985995
H3	O12	0.982520
O4	H8	0.962768
O4	H5	0.981546
O6	H7	0.962267
O6	H9	0.984073
O10	H11	0.984099
O12	H13	0.980224
O14	H16	0.993094
O14	H15	0.978471
O17	H18	0.962686
O17	H19	0.995441
O20	H21	0.974062
O20	H22	0.971620
O23	H24	0.981042
O23	H25	0.962449
O26	H27	0.962169
O26	H28	0.980828
O29	H30	0.961695
O29	H31	0.985821
O32	H33	0.973972
O32	H34	0.980993
O35	H37	0.981104
O35	H36	0.977129
O38	H41	0.984873
O38	H39	0.962620

Solvation input


CPCM Dielectric	-0.10014266Eh
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	-1068.04650782	Eh
Nuclear Repulsion	1277.99795041	Eh
Electronic Energy	-2346.04445823	Eh
One Electron Energy	-4020.46756789	Eh
Two Electron Energy	1674.42310965	Eh
Potential Energy	-2129.33430989	Eh
Kinetic Energy	1061.28780207	Eh
Virial Ratio	2.00636840

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.33755	-0.09239	-0.42994
y	0.23286	0.02580	0.25866
z	-0.23528	0.03765	-0.19764
μ [Debye]			1.37072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04650782	Eh
Dispersion correction	-0.01861204	Eh
Final Single Point Energy	-1067.93300125	Eh
CPCM Dielectric	-0.10014266	Eh
Nuclear Repulsion	1277.99795041	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF382_orca
O	-3.228632	-1.329511	-1.489990
H	-0.034347	-2.380060	1.731322
H	2.076038	1.252450	-0.726885
O	-3.477684	-2.195123	1.078573
H	-2.508409	-2.256071	1.220786
O	0.689262	1.864351	2.734779
H	0.109129	1.966906	3.495624
H	-3.743258	-1.413844	1.574553
H	0.141885	1.450769	2.029281
O	-0.757277	-2.144045	1.103743
H	-0.671607	-1.172166	0.975048
O	2.144716	0.302460	-0.485746
H	1.812597	-0.198745	-1.259910
O	-0.426691	0.515923	0.679902
H	0.441241	0.430369	0.236303
H	-1.055075	0.832138	-0.021081
O	0.961617	-0.984332	-2.597039
H	1.505902	-1.445987	-3.243099
H	0.326770	-1.660615	-2.235773
O	2.603426	-0.245250	2.254659
H	2.519536	-0.142064	1.289718
H	2.013762	0.443164	2.604556
O	1.873119	3.982654	1.498152
H	1.425762	3.269049	2.001225
H	2.804724	3.882042	1.717920
O	-0.408274	1.229572	-3.423994
H	0.215044	1.951208	-3.295596
H	0.098019	0.424132	-3.185337
O	1.332266	-2.593658	2.760103
H	1.868152	-3.260967	2.321488
H	1.810298	-1.747155	2.596516
O	-0.752546	-2.730665	-1.584221
H	-1.624265	-2.327951	-1.747161
H	-0.642329	-2.622836	-0.615422
O	-2.120845	1.221267	-1.257459
H	-2.586411	0.369040	-1.365804
H	-1.530277	1.276934	-2.038929
O	1.679526	2.953517	-1.017557
H	0.732387	2.845387	-1.151249
H	-4.031689	-1.505915	-1.989780
H	1.754867	3.354425	-0.121136
H	-3.410010	-1.639558	-0.572040

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	H40	0.962190
O1	H42	0.985728
H2	O10	0.985995
H3	O12	0.982520
O4	H8	0.962768
O4	H5	0.981546
O6	H7	0.962267
O6	H9	0.984073
O10	H11	0.984099
O12	H13	0.980224
O14	H16	0.993094
O14	H15	0.978471
O17	H18	0.962686
O17	H19	0.995441
O20	H21	0.974062
O20	H22	0.971620
O23	H24	0.981042
O23	H25	0.962449
O26	H27	0.962169
O26	H28	0.980828
O29	H30	0.961695
O29	H31	0.985821
O32	H33	0.973972
O32	H34	0.980993
O35	H37	0.981104
O35	H36	0.977129
O38	H41	0.984873
O38	H39	0.962620

Solvation input


CPCM Dielectric	-0.10014287Eh
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	-1068.04652598	Eh
Nuclear Repulsion	1277.99795041	Eh
Electronic Energy	-2346.04447640	Eh
One Electron Energy	-4020.46855480	Eh
Two Electron Energy	1674.42407841	Eh
Potential Energy	-2129.33548391	Eh
Kinetic Energy	1061.28895793	Eh
Virial Ratio	2.00636732

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.33755	-0.09243	-0.42997
y	0.23286	0.02569	0.25855
z	-0.23528	0.03765	-0.19764
μ [Debye]			1.37065

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04652598	Eh
Dispersion correction	-0.01861204	Eh
Final Single Point Energy	-1067.93301941	Eh
CPCM Dielectric	-0.10014287	Eh
Nuclear Repulsion	1277.99795041	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/water CONF382_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496959
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H28O14
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