benthiavalicarb_CONF57_gas

Title:	benthiavalicarb_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399443
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_CONF57_gas
S	1.665483	-1.220368	-1.135465
F	6.530751	-2.149708	-2.533133
O	-2.297443	-1.827355	0.522317
O	-3.697027	2.817005	1.411596
O	-1.799152	2.585748	0.212096
N	-3.466460	1.047778	0.108741
N	-0.655153	-0.273957	0.307942
N	2.687563	-1.261797	1.237007
C	-3.751417	-0.636519	-1.665271
C	-2.774107	0.142431	-0.785306
C	-1.894937	-0.777418	0.071659
C	0.253902	-0.856794	1.266262
C	-2.987613	-1.527808	-2.640390
C	-4.671907	0.311316	-2.428105
C	1.584046	-1.100227	0.611230
C	0.392777	-0.007139	2.524179
C	-2.890950	2.187773	0.557777
C	3.359882	-1.524999	-0.990815
C	3.720826	-1.507526	0.366187
C	-3.222841	4.031076	2.019984
C	4.295233	-1.742388	-1.995406
C	5.050172	-1.723122	0.724393
C	-2.321208	3.710631	3.197996
C	-4.457708	4.808409	2.428564
C	5.597281	-1.944898	-1.596898
C	5.989869	-1.943104	-0.260873
H	-2.142343	0.751524	-1.438016
H	-4.355695	-1.282128	-1.019479
H	-0.162588	-1.831173	1.536154
H	-2.370632	-2.266587	-2.131630
H	-2.342105	-0.934056	-3.291876
H	-3.682185	-2.072087	-3.280468
H	-5.279192	0.931078	-1.769691
H	-5.352582	-0.253580	-3.065557
H	-4.099251	0.981324	-3.073212
H	-4.300866	0.717612	0.566785
H	-0.500377	0.693192	0.054753
H	0.766549	0.989192	2.285717
H	1.088464	-0.466532	3.222847
H	-0.576919	0.093696	3.010286
H	-2.660765	4.602581	1.277640
H	4.030395	-1.753135	-3.043832
H	5.330073	-1.713855	1.768754
H	-1.985641	4.634339	3.670450
H	-2.851059	3.124171	3.949965
H	-1.433847	3.161134	2.886366
H	-4.164898	5.758605	2.874880
H	-5.048116	4.261727	3.164972
H	-5.093803	5.025155	1.570693
H	7.028176	-2.113070	-0.011235

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	1.752715
S1	C18	1.727632
F2	C25	1.337853
O3	C11	1.211392
O4	C20	1.438387
O4	C17	1.332179
O5	C17	1.212395
N6	C17	1.353674
N6	C10	1.448560
N6	H36	1.007496
N7	C12	1.443765
N7	H37	1.011651
N7	C11	1.358811
N8	C19	1.373442
N8	C15	1.278848
C9	C10	1.528475
C9	H28	1.094993
C9	C13	1.525991
C9	C14	1.525650
C10	H27	1.093687
C10	C11	1.534096
C12	C16	1.524321
C12	C15	1.502534
C12	H29	1.093490
C13	H31	1.092546
C13	H30	1.088713
C13	H32	1.090124
C14	H33	1.089224
C14	H34	1.090308
C14	H35	1.092249
C16	H38	1.090525
C16	H39	1.087731
C16	H40	1.089393
C18	C21	1.389728
C18	C19	1.404294
C19	C22	1.393540
C20	C23	1.517676
C20	C24	1.515282
C20	H41	1.092530
C21	C25	1.376644
C21	H42	1.081412
C22	H43	1.081259
C22	C26	1.379192
C23	H44	1.090438
C23	H45	1.090933
C23	H46	1.089252
C24	H47	1.089866
C24	H48	1.090752
C24	H49	1.089742
C25	C26	1.392513
C26	H50	1.081337

Total SCF energy

	Value	Units
Total Energy	-1588.55179284	Eh
Nuclear Repulsion	2530.42413443	Eh
Electronic Energy	-4118.97592727	Eh
One Electron Energy	-7204.25865175	Eh
Two Electron Energy	3085.28272448	Eh
Potential Energy	-3171.41946449	Eh
Kinetic Energy	1582.86767165	Eh
Virial Ratio	2.00359103
Dispersion correction	-0.024843804	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.32266	43.35529	-0.96737
y	22.35954	-21.29437	1.06517
z	11.55577	-11.26217	0.29360
μ [Debye]			3.73272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.55179284	Eh
Final Single Point Energy	-1588.57663665
Nuclear Repulsion	2530.42413443	Eh
Dispersion correction	-0.024843804	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License