pyridate_CONF21_water

Title:	pyridate_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375566
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_CONF21_water
Cl	-5.936789	-0.355313	0.880006
S	0.944544	-3.077085	0.425667
O	-1.249146	-1.950906	-0.035067
O	0.137409	-0.661054	1.185596
N	-2.912293	1.152432	-0.893979
N	-4.100094	0.956959	-0.373311
C	4.411813	0.065293	1.520595
C	3.636178	1.261545	0.982052
C	4.585640	-1.064280	0.508023
C	3.591326	2.425507	1.964507
C	3.285046	-1.669070	-0.012824
C	2.806414	3.632194	1.458469
C	2.511564	-2.413779	1.063446
C	3.469396	4.352350	0.293064
C	-0.084129	-1.681247	0.602657
C	-2.192447	-0.965475	-0.133313
C	-1.956155	0.240769	-0.811869
C	-0.667181	0.588056	-1.437311
C	0.003018	-0.306889	-2.269258
C	-0.116635	1.846703	-1.199112
C	-3.425995	-1.190954	0.411100
C	1.214328	0.052461	-2.843107
C	1.093413	2.199982	-1.773830
C	1.765088	1.301927	-2.593446
C	-4.352205	-0.169847	0.243894
H	3.925995	-0.306637	2.428456
H	5.405954	0.398859	1.833955
H	2.608617	0.968289	0.744030
H	4.086672	1.580420	0.036036
H	5.200482	-1.856167	0.946323
H	5.149051	-0.684491	-0.349099
H	4.612283	2.736188	2.213008
H	3.145417	2.076432	2.901169
H	2.656550	-0.889873	-0.449620
H	3.512147	-2.365183	-0.823218
H	1.799768	3.311966	1.169626
H	2.673058	4.340762	2.280166
H	3.066507	-3.286898	1.410863
H	2.295146	-1.804431	1.940451
H	2.874912	5.206612	-0.034250
H	3.604253	3.701995	-0.572316
H	4.455101	4.728670	0.574964
H	-0.423335	-1.276603	-2.492723
H	-0.627632	2.546225	-0.550334
H	-3.657787	-2.103152	0.943656
H	1.726270	-0.647796	-3.489561
H	1.513679	3.177383	-1.577012
H	2.712558	1.576976	-3.038067

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	1.717540
S2	C13	1.817220
S2	C15	1.742945
O3	C16	1.367678
O3	C15	1.355239
O4	C15	1.195697
N5	C17	1.323658
N5	N6	1.311555
N6	C25	1.309272
C7	C8	1.524027
C7	H27	1.094430
C7	H26	1.094789
C7	C9	1.526910
C8	C10	1.523823
C8	H29	1.095250
C8	H28	1.094776
C9	H31	1.093769
C9	C11	1.525974
C9	H30	1.094177
C10	H33	1.094543
C10	H32	1.095732
C10	C12	1.525862
C11	C13	1.520271
C11	H35	1.092193
C11	H34	1.092221
C12	H37	1.093178
C12	C14	1.521952
C12	H36	1.095131
C13	H38	1.091328
C13	H39	1.089624
C14	H42	1.092107
C14	H41	1.090885
C14	H40	1.091013
C16	C21	1.367065
C16	C17	1.404029
C17	C18	1.474191
C18	C20	1.394285
C18	C19	1.393639
C19	H43	1.082617
C19	C22	1.387698
C20	H44	1.082295
C20	C23	1.385396
C21	C25	1.388698
C21	H45	1.081410
C22	C24	1.388104
C22	H46	1.081826
C23	H47	1.081977
C23	C24	1.389036
C24	H48	1.082146

Solvation input


CPCM Dielectric	-0.02925314Eh
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	-1856.32146851	Eh
Nuclear Repulsion	2544.43426932	Eh
Electronic Energy	-4400.75573783	Eh
One Electron Energy	-7601.20592863	Eh
Two Electron Energy	3200.45019080	Eh
Potential Energy	-3706.93301184	Eh
Kinetic Energy	1850.61154333	Eh
Virial Ratio	2.00308543
Dispersion correction	-0.028612792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	66.25466	-63.90561	2.34905
y	20.36412	-22.40291	-2.03879
z	4.31625	-4.16059	0.15566
μ [Debye]			7.91596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32146851	Eh
Final Single Point Energy	-1856.3500813
CPCM Dielectric	-0.02925314	Eh
Nuclear Repulsion	2544.43426932	Eh
Dispersion correction	-0.028612792	Eh

Report data

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