benthiavalicarb_CONF60_gas

Title:	benthiavalicarb_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399436
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_CONF60_gas
S	1.659569	-1.170159	-1.114213
F	6.480783	-2.208102	-2.580754
O	-2.229997	-1.818256	0.509993
O	-3.748611	2.784325	1.424409
O	-1.831779	2.608801	0.245425
N	-3.463848	1.036338	0.103826
N	-0.630891	-0.214776	0.347523
N	2.707737	-1.260577	1.245581
C	-3.682171	-0.643611	-1.684389
C	-2.737123	0.152784	-0.784751
C	-1.849461	-0.752070	0.079306
C	0.285790	-0.786729	1.304462
C	-2.882365	-1.508615	-2.654400
C	-4.613688	0.285973	-2.456112
C	1.602211	-1.063646	0.634140
C	0.457340	0.093731	2.536738
C	-2.919177	2.183558	0.572501
C	3.346553	-1.520128	-0.992367
C	3.723950	-1.525616	0.360088
C	-3.316793	4.013016	2.035310
C	4.263498	-1.751577	-2.010504
C	5.051293	-1.779796	0.699638
C	-2.418650	3.722286	3.223485
C	-4.577985	4.755029	2.428760
C	5.564501	-1.991106	-1.630432
C	5.973064	-2.013578	-0.299448
H	-2.110021	0.780686	-1.424098
H	-4.280039	-1.308356	-1.052140
H	-0.137723	-1.748520	1.606108
H	-3.553878	-2.066407	-3.307319
H	-2.253438	-2.234696	-2.142012
H	-2.243673	-0.894213	-3.293414
H	-5.277520	-0.292235	-3.099356
H	-4.048260	0.966468	-3.096637
H	-5.238813	0.894366	-1.803827
H	-4.300113	0.686532	0.543319
H	-0.494300	0.756284	0.099639
H	-0.501153	0.218169	3.039223
H	0.836610	1.079696	2.265877
H	1.162090	-0.355326	3.232922
H	-2.763945	4.599521	1.297732
H	3.985661	-1.745006	-3.055554
H	5.344000	-1.788970	1.740437
H	-2.938215	3.120512	3.970538
H	-1.511274	3.200336	2.922408
H	-2.117259	4.656459	3.698315
H	-5.213690	4.945200	1.564358
H	-4.317887	5.717295	2.869362
H	-5.157260	4.196556	3.165168
H	7.009592	-2.212626	-0.064331

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	C15	1.752533
S1	C18	1.727206
F2	C25	1.337824
O3	C11	1.211219
O4	C20	1.438523
O4	C17	1.332152
O5	C17	1.212536
N6	C17	1.353675
N6	C10	1.448574
N6	H36	1.007401
N7	C12	1.443318
N7	H37	1.011465
N7	C11	1.358506
N8	C19	1.373693
N8	C15	1.278605
C9	C10	1.528630
C9	H28	1.095021
C9	C13	1.526055
C9	C14	1.525584
C10	H27	1.093747
C10	C11	1.534047
C12	C16	1.524186
C12	C15	1.502990
C12	H29	1.093341
C13	H32	1.092591
C13	H31	1.088708
C13	H30	1.090121
C14	H34	1.092270
C14	H35	1.089219
C14	H33	1.090303
C16	H39	1.090568
C16	H40	1.087657
C16	H38	1.089351
C18	C21	1.389590
C18	C19	1.404134
C19	C22	1.393464
C20	C24	1.515253
C20	H41	1.092543
C20	C23	1.517546
C21	C25	1.376386
C21	H42	1.081372
C22	H43	1.081214
C22	C26	1.379307
C23	H44	1.090948
C23	H46	1.090403
C23	H45	1.089225
C24	H48	1.089833
C24	H49	1.090756
C24	H47	1.089714
C25	C26	1.392461
C26	H50	1.081337

Total SCF energy

	Value	Units
Total Energy	-1588.55177430	Eh
Nuclear Repulsion	2531.96879552	Eh
Electronic Energy	-4120.52056983	Eh
One Electron Energy	-7207.35515241	Eh
Two Electron Energy	3086.83458258	Eh
Potential Energy	-3171.42465831	Eh
Kinetic Energy	1582.87288401	Eh
Virial Ratio	2.00358771
Dispersion correction	-0.024856533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.19933	43.20101	-0.99833
y	22.48281	-21.39736	1.08545
z	11.54309	-11.24262	0.30047
μ [Debye]			3.82551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.5517743	Eh
Final Single Point Energy	-1588.57663084
Nuclear Repulsion	2531.96879552	Eh
Dispersion correction	-0.024856533	Eh

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