pyridate_CONF53_gas

Title:	pyridate_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375856
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_CONF53_gas
Cl	-6.166808	-0.818512	0.503837
S	0.920135	-3.056500	-0.059729
O	-1.360397	-2.045761	-0.390995
O	-0.233953	-1.102487	1.318216
N	-3.071657	1.140297	-0.575346
N	-4.282250	0.805591	-0.208073
C	4.982755	0.199452	1.162543
C	4.204927	1.501865	1.013180
C	4.131238	-0.988884	1.601238
C	5.105439	2.695780	0.715144
C	3.022411	-1.348575	0.616620
C	4.351716	3.970994	0.347932
C	2.263666	-2.586155	1.068066
C	3.411341	4.474412	1.434580
C	-0.287904	-1.892742	0.431350
C	-2.337740	-1.094396	-0.331991
C	-2.099162	0.246650	-0.671842
C	-0.787851	0.750573	-1.121252
C	-0.318959	1.963461	-0.621242
C	-0.020412	0.057095	-2.054632
C	-3.600354	-1.464524	0.040689
C	0.904279	2.462681	-1.033053
C	1.202212	0.562985	-2.468493
C	1.669642	1.762786	-1.955781
C	-4.548065	-0.447075	0.066455
H	5.785719	0.341997	1.892407
H	5.478646	-0.038237	0.215265
H	3.632657	1.682765	1.928535
H	3.464390	1.404111	0.213738
H	3.688543	-0.774461	2.579537
H	4.781974	-1.857218	1.746608
H	5.780198	2.437616	-0.107314
H	5.749374	2.890698	1.579483
H	2.326310	-0.515168	0.512987
H	3.447157	-1.524406	-0.375634
H	5.075581	4.754040	0.108677
H	3.784918	3.800232	-0.573197
H	2.917159	-3.460369	1.096898
H	1.846368	-2.461924	2.067603
H	3.944913	4.638854	2.372339
H	2.606021	3.767525	1.636690
H	2.950638	5.421030	1.150876
H	-0.917953	2.508799	0.095021
H	-0.379554	-0.867667	-2.486292
H	-3.841475	-2.482852	0.311354
H	1.263286	3.401283	-0.631565
H	1.785867	0.018252	-3.198317
H	2.625852	2.155588	-2.276705

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	1.717439
S2	C13	1.816101
S2	C15	1.747813
O3	C16	1.365202
O3	C15	1.360113
O4	C15	1.189094
N5	C17	1.324259
N5	N6	1.308607
N6	C25	1.309655
C7	H26	1.094428
C7	C9	1.526328
C7	C8	1.524338
C7	H27	1.095326
C8	H28	1.094574
C8	H29	1.094102
C8	C10	1.524854
C9	H31	1.094803
C9	H30	1.095000
C9	C11	1.525892
C10	H33	1.095321
C10	C12	1.526143
C10	H32	1.094708
C11	H34	1.090809
C11	H35	1.093569
C11	C13	1.520231
C12	H36	1.092879
C12	H37	1.094942
C12	C14	1.522675
C13	H39	1.090250
C13	H38	1.091849
C14	H40	1.091390
C14	H42	1.090331
C14	H41	1.090449
C16	C21	1.367508
C16	C17	1.403860
C17	C18	1.474939
C18	C20	1.393224
C18	C19	1.393186
C19	H43	1.081305
C19	C22	1.383879
C20	C23	1.386368
C20	H44	1.081896
C21	H45	1.080921
C21	C25	1.390691
C22	C24	1.388186
C22	H46	1.082152
C23	H47	1.081679
C23	C24	1.385961
C24	H48	1.082415

Total SCF energy

	Value	Units
Total Energy	-1856.30921368	Eh
Nuclear Repulsion	2503.28188355	Eh
Electronic Energy	-4359.59109722	Eh
One Electron Energy	-7518.31748996	Eh
Two Electron Energy	3158.72639274	Eh
Potential Energy	-3706.95936442	Eh
Kinetic Energy	1850.65015074	Eh
Virial Ratio	2.00305788
Dispersion correction	-0.027165767	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	71.47545	-69.68433	1.79112
y	24.54513	-25.62615	-1.08103
z	8.12473	-8.14657	-0.02185
μ [Debye]			5.31789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30921368	Eh
Final Single Point Energy	-1856.33637944
Nuclear Repulsion	2503.28188355	Eh
Dispersion correction	-0.027165767	Eh

Report data

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