pyridate_CONF296_water

Title:	pyridate_CONF296_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375535
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_CONF296_water
Cl	-6.419929	-1.472215	-0.366033
S	0.886545	-2.788265	0.361829
O	-1.411345	-2.073917	-0.375141
O	-0.721730	-0.993003	1.475679
N	-3.450331	0.862099	-0.925049
N	-4.658518	0.369226	-0.779134
C	3.993394	1.343852	1.616761
C	4.766981	1.399435	0.304137
C	3.548146	-0.059518	2.021548
C	5.175300	2.810768	-0.111449
C	2.541263	-0.670572	1.054430
C	6.102651	3.536892	0.860410
C	2.033004	-2.016302	1.542499
C	7.422445	2.817930	1.099162
C	-0.519801	-1.790222	0.607200
C	-2.503052	-1.259937	-0.496787
C	-2.374078	0.102169	-0.810573
C	-1.069871	0.763921	-1.006810
C	-0.789323	1.942836	-0.318261
C	-0.120755	0.238196	-1.881926
C	-3.751146	-1.794493	-0.347225
C	0.425264	2.585285	-0.500765
C	1.089150	0.891168	-2.069713
C	1.366191	2.062354	-1.378660
C	-4.805272	-0.905074	-0.517576
H	3.113326	1.993681	1.545606
H	4.608220	1.755117	2.422152
H	4.161230	0.973649	-0.500695
H	5.651533	0.758396	0.378887
H	3.102039	-0.016444	3.019529
H	4.422560	-0.713123	2.105017
H	4.270776	3.411251	-0.256052
H	5.662286	2.761304	-1.090536
H	1.704682	0.021364	0.929375
H	2.989947	-0.800457	0.067670
H	6.305465	4.535527	0.464157
H	5.596016	3.696359	1.816274
H	2.849697	-2.735057	1.631354
H	1.550602	-1.954496	2.518315
H	7.951292	2.638965	0.160363
H	7.279754	1.850815	1.583921
H	8.081924	3.404837	1.739990
H	-1.516521	2.351780	0.371339
H	-0.331344	-0.664542	-2.441393
H	-3.902963	-2.837002	-0.103195
H	0.637712	3.495899	0.043773
H	1.815366	0.482528	-2.759766
H	2.313086	2.567309	-1.521327

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	1.718060
S2	C13	1.817767
S2	C15	1.741868
O3	C16	1.367182
O3	C15	1.356587
O4	C15	1.196072
N5	C17	1.322467
N5	N6	1.312985
N6	C25	1.309118
C7	C9	1.526940
C7	H27	1.093528
C7	C8	1.524634
C7	H26	1.096294
C8	H28	1.093610
C8	H29	1.094966
C8	C10	1.526859
C9	H31	1.094882
C9	H30	1.093999
C9	C11	1.523981
C10	H33	1.094629
C10	H32	1.095287
C10	C12	1.527006
C11	C13	1.519055
C11	H35	1.091734
C11	H34	1.092832
C12	H36	1.093353
C12	C14	1.521764
C12	H37	1.093519
C13	H38	1.091555
C13	H39	1.090297
C14	H41	1.091175
C14	H42	1.090886
C14	H40	1.092269
C16	C17	1.403720
C16	C21	1.365964
C17	C18	1.475595
C18	C20	1.393928
C18	C19	1.393789
C19	C22	1.386099
C19	H43	1.082405
C20	C23	1.387626
C20	H44	1.082722
C21	H45	1.081399
C21	C25	1.389700
C22	H46	1.082069
C22	C24	1.389064
C23	C24	1.387798
C23	H47	1.081919
C24	H48	1.082563

Solvation input


CPCM Dielectric	-0.02951643Eh
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	-1856.32157884	Eh
Nuclear Repulsion	2478.54819258	Eh
Electronic Energy	-4334.86977142	Eh
One Electron Energy	-7469.11052355	Eh
Two Electron Energy	3134.24075213	Eh
Potential Energy	-3706.92669335	Eh
Kinetic Energy	1850.60511451	Eh
Virial Ratio	2.00308897
Dispersion correction	-0.027347996	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	81.84741	-79.17016	2.67725
y	27.44002	-28.94817	-1.50815
z	11.83213	-11.59385	0.23829
μ [Debye]			7.83393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32157884	Eh
Final Single Point Energy	-1856.34892684
CPCM Dielectric	-0.02951643	Eh
Nuclear Repulsion	2478.54819258	Eh
Dispersion correction	-0.027347996	Eh

Report data

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