benthiavalicarb_CONF64_gas

Title:	benthiavalicarb_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399425
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_CONF64_gas
S	1.666411	-1.342428	-1.200957
F	6.602832	-2.026888	-2.494772
O	-2.459020	-1.774660	0.663060
O	-3.584814	2.908099	1.387533
O	-1.730326	2.540597	0.154006
N	-3.483124	1.096956	0.127019
N	-0.703860	-0.406370	0.219821
N	2.649574	-1.262650	1.186926
C	-3.906792	-0.640889	-1.561791
C	-2.862317	0.129659	-0.753956
C	-1.999530	-0.800677	0.107802
C	0.197709	-1.009983	1.175294
C	-3.222672	-1.611891	-2.519803
C	-4.814319	0.311581	-2.334186
C	1.548099	-1.183089	0.542613
C	0.277906	-0.228591	2.481330
C	-2.833611	2.213364	0.533340
C	3.373862	-1.542002	-1.022454
C	3.709791	-1.468322	0.338877
C	-3.019281	4.088728	1.981830
C	4.338020	-1.730212	-2.005838
C	5.042896	-1.594458	0.723977
C	-2.102177	3.713037	3.131626
C	-4.192523	4.936264	2.430858
C	5.642510	-1.846974	-1.581081
C	6.010808	-1.785142	-0.239662
H	-2.229689	0.683257	-1.453606
H	-4.513429	-1.226342	-0.862999
H	-0.198157	-2.007813	1.384047
H	-2.621875	-2.355408	-1.998350
H	-2.575055	-1.081027	-3.221314
H	-3.965122	-2.151779	-3.107644
H	-5.545339	-0.250723	-2.915720
H	-4.239823	0.923470	-3.032980
H	-5.365908	0.989060	-1.683641
H	-4.319895	0.823492	0.616446
H	-0.492191	0.537442	-0.076177
H	0.970348	-0.702725	3.173328
H	-0.707116	-0.190234	2.944607
H	0.621600	0.791438	2.307383
H	-2.447710	4.628031	1.222661
H	4.092247	-1.783930	-3.057534
H	5.304198	-1.540442	1.771733
H	-1.259749	3.110737	2.794331
H	-1.696750	4.614433	3.592108
H	-2.643164	3.159584	3.900535
H	-3.830283	5.866389	2.867988
H	-4.789014	4.422831	3.186049
H	-4.843011	5.191727	1.594877
H	7.052842	-1.886276	0.031013

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	1.728318
S1	C15	1.754828
F2	C25	1.337692
O3	C11	1.211646
O4	C20	1.437672
O4	C17	1.332895
O5	C17	1.211699
N6	C17	1.354005
N6	C10	1.448165
N6	H36	1.007227
N7	C11	1.358965
N7	H37	1.011533
N7	C12	1.445719
N8	C15	1.278560
N8	C19	1.373153
C9	C10	1.528813
C9	H28	1.095022
C9	C13	1.525992
C9	C14	1.525581
C10	C11	1.533804
C10	H27	1.093709
C12	C15	1.501267
C12	C16	1.524052
C12	H29	1.093596
C13	H31	1.092402
C13	H30	1.088893
C13	H32	1.090077
C14	H34	1.092139
C14	H33	1.090302
C14	H35	1.089237
C16	H40	1.090340
C16	H39	1.089204
C16	H38	1.087722
C18	C21	1.389988
C18	C19	1.404101
C19	C22	1.393335
C20	C23	1.517977
C20	C24	1.515401
C20	H41	1.092648
C21	C25	1.376861
C21	H42	1.081367
C22	C26	1.379063
C22	H43	1.081198
C23	H46	1.090962
C23	H45	1.090380
C23	H44	1.089136
C24	H47	1.089694
C24	H48	1.090747
C24	H49	1.089615
C25	C26	1.392434
C26	H50	1.081355

Total SCF energy

	Value	Units
Total Energy	-1588.55154827	Eh
Nuclear Repulsion	2526.77701569	Eh
Electronic Energy	-4115.32856395	Eh
One Electron Energy	-7196.95866987	Eh
Two Electron Energy	3081.63010591	Eh
Potential Energy	-3171.41465306	Eh
Kinetic Energy	1582.86310479	Eh
Virial Ratio	2.00359377
Dispersion correction	-0.024800045	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.42117	43.55569	-0.86548
y	21.86506	-20.88994	0.97512
z	11.85676	-11.64123	0.21553
μ [Debye]			3.35898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.55154827	Eh
Final Single Point Energy	-1588.57634831
Nuclear Repulsion	2526.77701569	Eh
Dispersion correction	-0.024800045	Eh

Report data

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