pyridate_CONF14_gas

Title:	pyridate_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375947
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_CONF14_gas
Cl	-6.251826	-0.865078	0.396929
S	0.848790	-3.106790	0.029147
O	-1.424426	-2.100055	-0.354052
O	-0.333394	-1.143572	1.371073
N	-3.128697	1.084783	-0.615870
N	-4.349889	0.753067	-0.282104
C	4.890661	0.203594	1.115392
C	4.143790	1.528463	1.218146
C	4.089126	-1.007412	1.587375
C	4.946224	2.702401	0.670828
C	2.927668	-1.362129	0.663672
C	4.232199	4.040612	0.811457
C	2.188092	-2.599810	1.145325
C	5.013068	5.198714	0.207985
C	-0.368637	-1.939417	0.488596
C	-2.400572	-1.146535	-0.329817
C	-2.151951	0.192465	-0.672765
C	-0.826813	0.700918	-1.075187
C	-0.004224	-0.000801	-1.954036
C	-0.397734	1.929942	-0.578748
C	-3.673593	-1.513543	0.008911
C	1.234327	0.510036	-2.311147
C	0.839937	2.434876	-0.935912
C	1.663291	1.724142	-1.798250
C	-4.622199	-0.496673	-0.001227
H	5.810888	0.270831	1.703319
H	5.210134	0.041790	0.079961
H	3.887064	1.716623	2.266275
H	3.191737	1.470420	0.682791
H	3.711752	-0.823063	2.598690
H	4.758999	-1.869539	1.665914
H	5.172925	2.522094	-0.386279
H	5.915961	2.754886	1.177931
H	2.229216	-0.527127	0.592289
H	3.304490	-1.537719	-0.347627
H	3.248679	3.977167	0.335613
H	4.037362	4.238695	1.869478
H	2.853311	-3.464931	1.184589
H	1.774843	-2.464060	2.144949
H	5.987965	5.311402	0.684843
H	4.481465	6.143710	0.320658
H	5.187609	5.045245	-0.858282
H	-0.329529	-0.937105	-2.387339
H	-1.038708	2.483497	0.093438
H	-3.922297	-2.529693	0.280903
H	1.862089	-0.043611	-2.996377
H	1.164728	3.386753	-0.537101
H	2.633443	2.119395	-2.071037

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	1.717537
S2	C13	1.815657
S2	C15	1.748137
O3	C16	1.364789
O3	C15	1.360349
O4	C15	1.188855
N5	C17	1.324198
N5	N6	1.308719
N6	C25	1.309540
C7	H27	1.095610
C7	C8	1.524353
C7	H26	1.094073
C7	C9	1.527011
C8	H28	1.095393
C8	H29	1.093791
C8	C10	1.523676
C9	H30	1.095059
C9	H31	1.094605
C9	C11	1.525790
C10	H33	1.095581
C10	C12	1.523291
C10	H32	1.096074
C11	H34	1.090944
C11	H35	1.093413
C11	C13	1.520137
C12	H36	1.094424
C12	H37	1.093895
C12	C14	1.521557
C13	H39	1.090161
C13	H38	1.092013
C14	H42	1.091303
C14	H41	1.090098
C14	H40	1.091108
C16	C21	1.367485
C16	C17	1.404403
C17	C18	1.475283
C18	C19	1.393355
C18	C20	1.393219
C19	C22	1.386539
C19	H43	1.081776
C20	H44	1.081252
C20	C23	1.383602
C21	H45	1.080923
C21	C25	1.390676
C22	H46	1.081735
C22	C24	1.386047
C23	C24	1.388050
C23	H47	1.081947
C24	H48	1.082512

Total SCF energy

	Value	Units
Total Energy	-1856.30997552	Eh
Nuclear Repulsion	2485.85586728	Eh
Electronic Energy	-4342.16584280	Eh
One Electron Energy	-7483.42852545	Eh
Two Electron Energy	3141.26268265	Eh
Potential Energy	-3706.96148903	Eh
Kinetic Energy	1850.65151351	Eh
Virial Ratio	2.00305755
Dispersion correction	-0.026557506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	74.75242	-72.97912	1.77330
y	26.57692	-27.65517	-1.07826
z	6.75443	-6.70793	0.04650
μ [Debye]			5.27653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30997552	Eh
Final Single Point Energy	-1856.33653303
Nuclear Repulsion	2485.85586728	Eh
Dispersion correction	-0.026557506	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License