pyridate_CONF44_water

Title:	pyridate_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375499
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H23ClN2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pyridate_CONF44_water
Cl	-6.311291	-1.918519	-0.799359
S	0.894218	-2.112365	1.078606
O	-1.317913	-1.815831	-0.078466
O	-1.142270	-0.561961	1.782980
N	-3.604031	0.742541	-1.218002
N	-4.750210	0.103269	-1.178555
C	3.694107	1.690054	1.221619
C	4.749643	1.915996	0.145467
C	3.216196	0.248045	1.340706
C	6.078047	1.221913	0.420894
C	2.058284	0.118922	2.318779
C	7.152893	1.560781	-0.603702
C	1.590783	-1.306801	2.553127
C	8.486318	0.893357	-0.304343
C	-0.668155	-1.349931	1.017810
C	-2.475029	-1.181355	-0.438838
C	-2.470520	0.151460	-0.878768
C	-1.243011	0.963721	-0.965727
C	-0.094061	0.468363	-1.581121
C	-1.238208	2.256750	-0.444746
C	-3.654952	-1.867461	-0.398163
C	1.041847	1.259310	-1.674055
C	-0.099136	3.041124	-0.535843
C	1.042333	2.545185	-1.152161
C	-4.775042	-1.149979	-0.801321
H	2.830173	2.327787	1.010931
H	4.085491	2.023204	2.188873
H	4.927943	2.991548	0.047958
H	4.357369	1.585810	-0.823377
H	4.036024	-0.400170	1.664469
H	2.908660	-0.112312	0.353117
H	5.938916	0.136520	0.446738
H	6.430474	1.505633	1.419137
H	2.361167	0.512488	3.293985
H	1.223441	0.741167	1.985698
H	6.810389	1.265647	-1.600239
H	7.288106	2.646088	-0.639437
H	2.426990	-1.948670	2.836617
H	0.855335	-1.370759	3.354496
H	8.869458	1.195616	0.672287
H	9.242123	1.152495	-1.046908
H	8.393530	-0.194385	-0.296570
H	-0.087252	-0.520754	-2.019716
H	-2.122950	2.645867	0.041981
H	-3.711525	-2.894622	-0.065172
H	1.925238	0.871237	-2.163672
H	-0.103256	4.042260	-0.125729
H	1.929333	3.160562	-1.227532

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C25	1.717766
S2	C13	1.818887
S2	C15	1.739543
O3	C16	1.367971
O3	C15	1.356860
O4	C15	1.196314
N5	N6	1.312993
N5	C17	1.322612
N6	C25	1.309027
C7	H27	1.095331
C7	H26	1.094292
C7	C8	1.524241
C7	C9	1.523801
C8	C10	1.523899
C8	H28	1.094583
C8	H29	1.096157
C9	H30	1.094131
C9	C11	1.521203
C9	H31	1.095339
C10	H33	1.095989
C10	C12	1.523129
C10	H32	1.094579
C11	H34	1.094376
C11	H35	1.093204
C11	C13	1.518605
C12	H36	1.094303
C12	H37	1.094281
C12	C14	1.520886
C13	H39	1.089572
C13	H38	1.091606
C14	H40	1.091771
C14	H42	1.091720
C14	H41	1.090778
C16	C21	1.365509
C16	C17	1.403551
C17	C18	1.474486
C18	C19	1.394337
C18	C20	1.394047
C19	C22	1.387271
C19	H43	1.082019
C20	H44	1.082166
C20	C23	1.386011
C21	H45	1.081269
C21	C25	1.389935
C22	H46	1.081991
C22	C24	1.387749
C23	H47	1.081889
C23	C24	1.388796
C24	H48	1.082192

Solvation input


CPCM Dielectric	-0.02948701Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1856.32346494	Eh
Nuclear Repulsion	2464.53494678	Eh
Electronic Energy	-4320.85841172	Eh
One Electron Energy	-7441.13230169	Eh
Two Electron Energy	3120.27388998	Eh
Potential Energy	-3706.94348163	Eh
Kinetic Energy	1850.62001669	Eh
Virial Ratio	2.00308191
Dispersion correction	-0.026204320	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	84.23767	-81.47702	2.76065
y	22.78201	-23.96770	-1.18569
z	9.77593	-8.92316	0.85277
μ [Debye]			7.93849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32346494	Eh
Final Single Point Energy	-1856.34966926
CPCM Dielectric	-0.02948701	Eh
Nuclear Repulsion	2464.53494678	Eh
Dispersion correction	-0.026204320	Eh

Report data

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