pyridate_CONF107_gas

Title:	pyridate_CONF107_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375962
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_CONF107_gas
Cl	-6.302715	-1.590407	-0.549398
S	0.772426	-1.845613	1.780082
O	-1.527749	-1.158861	1.019693
O	-0.362833	-2.223361	-0.589453
N	-3.265509	0.380183	-1.757904
N	-4.458159	-0.145315	-1.642878
C	4.551689	0.362348	0.014591
C	5.300901	1.414473	0.829947
C	3.650858	-0.540030	0.849143
C	4.408013	2.506621	1.411182
C	2.933510	-1.592207	0.015243
C	5.126733	3.467503	2.354611
C	2.144698	-2.590837	0.847484
C	6.254646	4.258140	1.703940
C	-0.433403	-1.790475	0.515864
C	-2.511391	-0.818555	0.136145
C	-2.293416	0.097962	-0.904270
C	-1.003022	0.772954	-1.136010
C	-0.269567	1.327679	-0.089265
C	-0.523004	0.885114	-2.438706
C	-3.756696	-1.365358	0.281694
C	0.927922	1.977639	-0.344398
C	0.677396	1.527046	-2.688449
C	1.406004	2.074908	-1.641964
C	-4.706263	-0.966702	-0.653217
H	5.279695	-0.259306	-0.515562
H	3.955072	0.852921	-0.761760
H	6.063524	1.871468	0.194164
H	5.845533	0.920686	1.642866
H	2.907768	0.058456	1.382598
H	4.255685	-1.033912	1.618754
H	3.575624	2.052047	1.956027
H	3.957935	3.075214	0.588685
H	2.274842	-1.112822	-0.713154
H	3.666472	-2.162802	-0.564989
H	4.394803	4.165296	2.769959
H	5.520010	2.904717	3.206808
H	1.739494	-3.396906	0.237008
H	2.778388	-3.047183	1.610649
H	6.684892	4.976085	2.402245
H	5.896275	4.817868	0.837865
H	7.065437	3.612628	1.365318
H	-0.638978	1.283881	0.926653
H	-1.095922	0.462300	-3.252551
H	-3.982525	-2.075380	1.064875
H	1.485500	2.414798	0.473110
H	1.043479	1.602688	-3.703626
H	2.340842	2.583814	-1.838442

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	1.717104
S2	C15	1.747945
S2	C13	1.818854
O3	C15	1.360284
O3	C16	1.365290
O4	C15	1.189158
N5	C17	1.324124
N5	N6	1.308355
N6	C25	1.309832
C7	C8	1.527446
C7	H27	1.095141
C7	H26	1.094307
C7	C9	1.523896
C8	H28	1.093004
C8	H29	1.096032
C8	C10	1.525736
C9	H31	1.096374
C9	H30	1.093134
C9	C11	1.522187
C10	H33	1.096526
C10	C12	1.526405
C10	H32	1.093785
C11	H34	1.092802
C11	H35	1.095208
C11	C13	1.520563
C12	C14	1.523374
C12	H37	1.094365
C12	H36	1.093229
C13	H38	1.089320
C13	H39	1.091895
C14	H40	1.090040
C14	H41	1.091701
C14	H42	1.090290
C16	C17	1.403560
C16	C21	1.367831
C17	C18	1.474596
C18	C19	1.393324
C18	C20	1.392844
C19	C22	1.386189
C19	H43	1.081884
C20	C23	1.383983
C20	H44	1.081365
C21	H45	1.080973
C21	C25	1.390922
C22	C24	1.386254
C22	H46	1.081814
C23	C24	1.387859
C23	H47	1.081815
C24	H48	1.082364

Total SCF energy

	Value	Units
Total Energy	-1856.30842192	Eh
Nuclear Repulsion	2482.18034410	Eh
Electronic Energy	-4338.48876603	Eh
One Electron Energy	-7476.05288185	Eh
Two Electron Energy	3137.56411582	Eh
Potential Energy	-3706.95796708	Eh
Kinetic Energy	1850.64954516	Eh
Virial Ratio	2.00305778
Dispersion correction	-0.026667563	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	78.67009	-76.86056	1.80953
y	25.68912	-26.03587	-0.34675
z	11.10670	-10.02117	1.08553
μ [Debye]			5.43552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30842192	Eh
Final Single Point Energy	-1856.33508948
Nuclear Repulsion	2482.1803441	Eh
Dispersion correction	-0.026667563	Eh

Report data

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