pyridate_CONF32_gas

Title:	pyridate_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375889
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_CONF32_gas
Cl	-6.365616	-1.556695	-0.493559
S	0.883818	-2.612615	0.820659
O	-1.350676	-1.982926	-0.151363
O	-0.915302	-0.912155	1.782563
N	-3.448244	0.873035	-0.889350
N	-4.643635	0.346840	-0.810950
C	4.050778	0.860587	0.904596
C	4.989471	0.988437	-0.288799
C	3.389779	-0.509045	0.983638
C	5.603576	2.372964	-0.468683
C	2.365320	-0.599785	2.105001
C	6.517828	2.811448	0.669484
C	1.757487	-1.981784	2.285614
C	7.204035	4.140854	0.389405
C	-0.588789	-1.678033	0.933453
C	-2.453518	-1.208863	-0.373414
C	-2.353455	0.151454	-0.704164
C	-1.070583	0.865734	-0.844423
C	0.007486	0.307171	-1.528124
C	-0.949377	2.149306	-0.316506
C	-3.694477	-1.778766	-0.299115
C	1.186211	1.021656	-1.675776
C	0.232977	2.855022	-0.456821
C	1.304387	2.293319	-1.136921
C	-4.767958	-0.930359	-0.548883
H	3.274833	1.630594	0.839323
H	4.593025	1.053867	1.835200
H	4.437014	0.727193	-1.197557
H	5.790060	0.245483	-0.204128
H	4.158650	-1.278474	1.117609
H	2.901056	-0.727844	0.030020
H	4.804554	3.112871	-0.594861
H	6.172285	2.387247	-1.403697
H	2.837159	-0.332698	3.056508
H	1.571829	0.133131	1.944584
H	5.947645	2.888749	1.598805
H	7.273529	2.038731	0.842713
H	2.533164	-2.727430	2.472191
H	1.070215	-2.010630	3.130549
H	7.848300	4.442121	1.215499
H	6.475035	4.937959	0.234247
H	7.822936	4.085826	-0.507674
H	-0.073454	-0.672223	-1.980195
H	-1.788425	2.589521	0.204638
H	-3.831120	-2.821183	-0.047877
H	2.011872	0.584859	-2.221930
H	0.316865	3.848706	-0.037433
H	2.227014	2.847571	-1.253014

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	1.716936
S2	C13	1.818609
S2	C15	1.747781
O3	C16	1.365555
O3	C15	1.360242
O4	C15	1.189188
N5	N6	1.308429
N5	C17	1.324211
N6	C25	1.309722
C7	H26	1.095108
C7	C9	1.522846
C7	C8	1.523707
C7	H27	1.094264
C8	H28	1.095125
C8	H29	1.095487
C8	C10	1.525253
C9	H30	1.095962
C9	C11	1.521580
C9	H31	1.093668
C10	H33	1.094479
C10	H32	1.096275
C10	C12	1.524319
C11	H34	1.095141
C11	H35	1.092029
C11	C13	1.520527
C12	C14	1.522053
C12	H36	1.093033
C12	H37	1.094616
C13	H39	1.089537
C13	H38	1.092004
C14	H41	1.091280
C14	H40	1.090078
C14	H42	1.091246
C16	C21	1.367585
C16	C17	1.403521
C17	C18	1.475001
C18	C19	1.393439
C18	C20	1.393178
C19	C22	1.386248
C19	H43	1.081726
C20	C23	1.384082
C20	H44	1.081380
C21	H45	1.080937
C21	C25	1.390877
C22	H46	1.082031
C22	C24	1.386166
C23	H47	1.081819
C23	C24	1.387792
C24	H48	1.082550

Total SCF energy

	Value	Units
Total Energy	-1856.30987274	Eh
Nuclear Repulsion	2470.96652649	Eh
Electronic Energy	-4327.27639923	Eh
One Electron Energy	-7453.63460432	Eh
Two Electron Energy	3126.35820509	Eh
Potential Energy	-3706.96578017	Eh
Kinetic Energy	1850.65590743	Eh
Virial Ratio	2.00305511
Dispersion correction	-0.026426559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	81.69734	-79.80569	1.89165
y	27.19203	-28.00844	-0.81641
z	8.32226	-7.87579	0.44648
μ [Debye]			5.35844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30987274	Eh
Final Single Point Energy	-1856.3362993
Nuclear Repulsion	2470.96652649	Eh
Dispersion correction	-0.026426559	Eh

Report data

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