benthiavalicarb_CONF86_gas

Title:	benthiavalicarb_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399399
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24FN3O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
benthiavalicarb_CONF86_gas
S	1.015561	-1.324834	1.006833
F	5.510040	1.119840	1.558053
O	-1.872660	-1.777941	1.212533
O	-1.036727	2.652417	0.002853
O	-1.747647	1.395721	-1.732117
N	-2.526758	1.064643	0.377944
N	-1.639056	-1.620140	-1.037938
N	1.723034	-1.364997	-1.477600
C	-4.418247	-0.381615	1.001985
C	-3.231571	-0.161796	0.065074
C	-2.198631	-1.290466	0.147284
C	-0.448245	-2.443109	-1.173709
C	-5.139327	-1.678079	0.646986
C	-5.383131	0.797710	0.939367
C	0.780015	-1.722829	-0.684873
C	-0.589005	-3.842814	-0.585949
C	-1.755684	1.681891	-0.555352
C	2.534847	-0.620878	0.585200
C	2.735126	-0.734024	-0.798453
C	-0.062913	3.330463	-0.811165
C	3.462629	0.005878	1.410113
C	3.888211	-0.203075	-1.373488
C	1.179263	2.473124	-0.969716
C	0.224081	4.643188	-0.111142
C	4.588699	0.512304	0.802246
C	4.817121	0.422379	-0.569145
H	-3.615173	-0.068484	-0.954235
H	-4.034534	-0.476978	2.023288
H	-0.288327	-2.547778	-2.247811
H	-5.513046	-1.652354	-0.379342
H	-5.998341	-1.826690	1.301467
H	-4.497533	-2.551764	0.754120
H	-5.795699	0.913972	-0.065237
H	-4.908622	1.740011	1.209865
H	-6.219996	0.641389	1.620813
H	-2.300728	1.227454	1.347107
H	-1.816843	-0.987050	-1.803306
H	-1.473360	-4.329400	-0.996313
H	-0.672891	-3.836581	0.496692
H	0.282373	-4.436240	-0.861379
H	-0.499569	3.526796	-1.793551
H	3.321437	0.096769	2.478557
H	4.040834	-0.284242	-2.440878
H	0.964111	1.541706	-1.491011
H	1.927389	3.008266	-1.555258
H	1.623315	2.235808	-0.001602
H	0.651485	4.480644	0.879058
H	-0.678743	5.243647	-0.001164
H	0.941312	5.221978	-0.692619
H	5.722247	0.842914	-0.985348

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C18	1.726719
S1	C15	1.753782
F2	C25	1.337615
O3	C11	1.215995
O4	C17	1.330569
O4	C20	1.438988
O5	C17	1.211088
N6	C10	1.448724
N6	H36	1.008402
N6	C17	1.358894
N7	C11	1.351503
N7	H37	1.009059
N7	C12	1.453872
N8	C19	1.372479
N8	C15	1.282866
C9	C10	1.527849
C9	C14	1.525034
C9	H28	1.095166
C9	C13	1.525385
C10	H27	1.093091
C10	C11	1.532194
C12	H29	1.090974
C12	C15	1.505452
C12	C16	1.524614
C13	H32	1.089359
C13	H31	1.090108
C13	H30	1.092555
C14	H34	1.089155
C14	H35	1.090481
C14	H33	1.092226
C16	H39	1.085904
C16	H38	1.089609
C16	H40	1.089640
C18	C19	1.402644
C18	C21	1.390713
C19	C22	1.393620
C20	H41	1.092839
C20	C23	1.517620
C20	C24	1.515139
C21	H42	1.081559
C21	C25	1.376228
C22	C26	1.378780
C22	H43	1.081297
C23	H45	1.090380
C23	H44	1.088843
C23	H46	1.091213
C24	H49	1.089740
C24	H47	1.090684
C24	H48	1.089834
C25	C26	1.393189
C26	H50	1.081355

Total SCF energy

	Value	Units
Total Energy	-1588.54718610	Eh
Nuclear Repulsion	2699.85422315	Eh
Electronic Energy	-4288.40140924	Eh
One Electron Energy	-7543.47154993	Eh
Two Electron Energy	3255.07014068	Eh
Potential Energy	-3171.42771364	Eh
Kinetic Energy	1582.88052754	Eh
Virial Ratio	2.00357997
Dispersion correction	-0.029117301	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.91087	32.42638	-0.48449
y	5.95977	-5.64448	0.31530
z	-5.11203	4.93245	-0.17958
μ [Debye]			1.53856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.5471861	Eh
Final Single Point Energy	-1588.5763034
Nuclear Repulsion	2699.85422315	Eh
Dispersion correction	-0.029117301	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License