pyridate_CONF131_gas

Title:	pyridate_CONF131_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375950
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_CONF131_gas
Cl	-5.553325	0.279597	-2.247964
S	1.058199	-2.891405	-1.026496
O	-1.294368	-1.994713	-0.794171
O	0.235872	-0.370179	-1.090558
N	-3.208097	0.669885	0.740663
N	-4.182601	0.819079	-0.120701
C	3.637160	0.913035	-0.019366
C	4.734025	1.968965	-0.001990
C	4.128666	-0.472932	0.383914
C	4.216115	3.365823	-0.319247
C	3.017337	-1.520525	0.394235
C	5.303699	4.431940	-0.318502
C	2.626374	-1.974258	-1.006433
C	4.767978	5.822696	-0.627212
C	-0.032427	-1.523734	-0.977432
C	-2.267559	-1.063373	-0.565563
C	-2.265209	-0.244660	0.575151
C	-1.224297	-0.311654	1.618234
C	-0.784401	-1.527966	2.135625
C	-0.681316	0.873187	2.109222
C	-3.286169	-0.931648	-1.468205
C	0.190620	-1.555853	3.121049
C	0.299047	0.840790	3.086013
C	0.739594	-0.373826	3.593383
C	-4.236017	0.040582	-1.172546
H	3.181816	0.884814	-1.014052
H	2.832175	1.210289	0.660933
H	5.516500	1.697464	-0.719011
H	5.217884	1.976138	0.981039
H	4.562131	-0.415525	1.386468
H	4.944541	-0.791525	-0.274810
H	3.442881	3.637027	0.407659
H	3.717617	3.357179	-1.294523
H	3.323312	-2.395754	0.971669
H	2.148278	-1.104946	0.909320
H	5.803684	4.439532	0.654897
H	6.073401	4.165070	-1.048982
H	2.536328	-1.142711	-1.704127
H	3.367100	-2.661370	-1.418915
H	4.288256	5.853663	-1.606835
H	5.562559	6.569126	-0.626520
H	4.025237	6.132648	0.109729
H	-1.214624	-2.459910	1.793575
H	-1.027558	1.818817	1.715381
H	-3.337389	-1.532458	-2.365417
H	0.518441	-2.506035	3.520658
H	0.718898	1.767492	3.453870
H	1.504338	-0.397836	4.358513

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	1.717251
S2	C15	1.749970
S2	C13	1.816792
O3	C15	1.359375
O3	C16	1.366293
O4	C15	1.189736
N5	N6	1.309147
N5	C17	1.323943
N6	C25	1.309690
C7	C8	1.522630
C7	C9	1.524834
C7	H27	1.095065
C7	H26	1.094319
C8	C10	1.523186
C8	H29	1.095681
C8	H28	1.095490
C9	H30	1.093756
C9	C11	1.527288
C9	H31	1.095934
C10	H32	1.095370
C10	C12	1.522972
C10	H33	1.095326
C11	H34	1.092280
C11	C13	1.523350
C11	H35	1.092374
C12	H36	1.094325
C12	C14	1.522006
C12	H37	1.094195
C13	H38	1.089200
C13	H39	1.091302
C14	H41	1.090191
C14	H40	1.091216
C14	H42	1.091245
C16	C21	1.367363
C16	C17	1.404110
C17	C18	1.475130
C18	C20	1.392748
C18	C19	1.393060
C19	C22	1.386544
C19	H43	1.081947
C20	C23	1.384298
C20	H44	1.081300
C21	H45	1.081011
C21	C25	1.390991
C22	C24	1.386239
C22	H46	1.081665
C23	C24	1.388091
C23	H47	1.081837
C24	H48	1.082051

Total SCF energy

	Value	Units
Total Energy	-1856.30934313	Eh
Nuclear Repulsion	2465.81917122	Eh
Electronic Energy	-4322.12851435	Eh
One Electron Energy	-7443.54907252	Eh
Two Electron Energy	3121.42055817	Eh
Potential Energy	-3706.95697962	Eh
Kinetic Energy	1850.64763649	Eh
Virial Ratio	2.00305931
Dispersion correction	-0.025011328	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	70.26467	-68.57893	1.68574
y	25.52648	-26.63561	-1.10913
z	11.24864	-11.32662	-0.07799
μ [Debye]			5.13289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30934313	Eh
Final Single Point Energy	-1856.33435446
Nuclear Repulsion	2465.81917122	Eh
Dispersion correction	-0.025011328	Eh

Report data

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