benthiavalicarb_CONF326_gas

Title:	benthiavalicarb_CONF326_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399470
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_CONF326_gas
S	2.351055	-0.468996	0.082042
F	7.481640	-0.855015	-0.077505
O	-1.456528	-0.270983	-1.523835
O	-5.033429	2.138411	-0.598050
O	-4.439390	1.549403	1.499631
N	-2.946036	1.537629	-0.218577
N	-0.485982	-1.053677	0.363657
N	2.477830	-3.009254	-0.367099
C	-0.779305	1.951969	0.922929
C	-1.870172	0.934558	0.515160
C	-1.272966	-0.188778	-0.329350
C	0.152779	-2.199963	-0.239132
C	-1.362839	3.026231	1.833763
C	-0.093709	2.579648	-0.284644
C	1.649086	-2.052170	-0.189087
C	-0.300514	-3.508858	0.394587
C	-4.170754	1.723376	0.334571
C	3.916250	-1.184228	-0.075743
C	3.774619	-2.560308	-0.315870
C	-6.382983	2.414683	-0.197562
C	5.164553	-0.579617	0.011595
C	4.912179	-3.348066	-0.480259
C	-7.228681	2.280721	-1.448511
C	-6.480924	3.798293	0.419395
C	6.261019	-1.395384	-0.155038
C	6.158005	-2.762448	-0.400805
H	-2.289623	0.507060	1.431476
H	-0.023286	1.401130	1.495239
H	-0.139534	-2.193211	-1.292221
H	-2.079384	3.649612	1.298009
H	-0.571391	3.679945	2.202172
H	-1.876807	2.600266	2.695426
H	0.658791	3.298765	0.040614
H	-0.810064	3.119893	-0.905786
H	0.411532	1.846716	-0.914562
H	-2.872219	1.527979	-1.224454
H	-0.470589	-0.987735	1.368851
H	-1.376869	-3.625502	0.277700
H	-0.060217	-3.540011	1.458309
H	0.196459	-4.351761	-0.079978
H	-6.696671	1.668731	0.537119
H	5.286469	0.478703	0.197354
H	4.805469	-4.407127	-0.670054
H	-7.142873	1.284995	-1.883126
H	-8.277754	2.450712	-1.206640
H	-6.937565	3.010437	-2.205331
H	-6.160188	4.565524	-0.287046
H	-5.876489	3.877428	1.321553
H	-7.514593	4.009952	0.695145
H	7.057343	-3.349373	-0.527116

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	1.728088
S1	C15	1.752915
F2	C25	1.337133
O3	C11	1.211300
O4	C20	1.434578
O4	C17	1.336504
O5	C17	1.208220
N6	C17	1.356617
N6	H36	1.008628
N6	C10	1.435113
N7	H37	1.007472
N7	C12	1.444071
N7	C11	1.359284
N8	C19	1.373258
N8	C15	1.278481
C9	C10	1.546412
C9	C13	1.524523
C9	H28	1.096598
C9	C14	1.523895
C10	H27	1.094682
C10	C11	1.527002
C12	C15	1.504421
C12	C16	1.523247
C12	H29	1.092927
C13	H31	1.090622
C13	H30	1.090446
C13	H32	1.089987
C14	H33	1.090495
C14	H35	1.090529
C14	H34	1.091259
C16	H39	1.090971
C16	H40	1.087511
C16	H38	1.088948
C18	C21	1.389764
C18	C19	1.404036
C19	C22	1.393424
C20	C24	1.518093
C20	C23	1.515924
C20	H41	1.092978
C21	C25	1.376764
C21	H42	1.081393
C22	C26	1.378892
C22	H43	1.081212
C23	H45	1.089932
C23	H46	1.090876
C23	H44	1.089827
C24	H49	1.090555
C24	H48	1.088804
C24	H47	1.091134
C25	C26	1.392795
C26	H50	1.081316

Total SCF energy

	Value	Units
Total Energy	-1588.55058248	Eh
Nuclear Repulsion	2495.96380998	Eh
Electronic Energy	-4084.51439246	Eh
One Electron Energy	-7135.14847820	Eh
Two Electron Energy	3050.63408573	Eh
Potential Energy	-3171.41706899	Eh
Kinetic Energy	1582.86648650	Eh
Virial Ratio	2.00359101
Dispersion correction	-0.024755812	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.89303	47.83063	-0.06240
y	20.33218	-20.41624	-0.08406
z	3.88672	-3.48252	0.40420
μ [Debye]			1.06131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.55058248	Eh
Final Single Point Energy	-1588.5753383
Nuclear Repulsion	2495.96380998	Eh
Dispersion correction	-0.024755812	Eh

Report data

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