benthiavalicarb_CONF12_gas

Title:	benthiavalicarb_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399517
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_CONF12_gas
S	0.946787	-0.353972	-0.709692
F	5.818678	1.233710	-1.173143
O	-2.159571	-2.271772	-1.687905
O	-1.499484	2.784262	-0.122048
O	-1.959573	1.136593	1.343216
N	-2.550225	0.990165	-0.853157
N	-1.499239	-1.522599	0.345945
N	2.028594	-2.199992	0.736946
C	-4.388039	-0.407660	0.154303
C	-3.232650	-0.295114	-0.855708
C	-2.245587	-1.468850	-0.784402
C	-0.426027	-2.466919	0.535564
C	-5.071144	-1.765224	0.010740
C	-5.392680	0.718981	-0.057596
C	0.900219	-1.794001	0.293462
C	-0.481775	-3.114583	1.912228
C	-1.995398	1.596379	0.219246
C	2.660404	-0.318306	-0.506879
C	3.053936	-1.393452	0.306537
C	-0.795247	3.542459	0.878957
C	3.579209	0.590417	-1.017996
C	4.402767	-1.560505	0.613022
C	-0.870049	4.990452	0.438798
C	0.633704	3.049235	1.009896
C	4.901253	0.385405	-0.693574
C	5.327628	-0.667685	0.111660
H	-3.675823	-0.377371	-1.850381
H	-3.994292	-0.328989	1.169380
H	-0.543751	-3.238043	-0.230313
H	-5.916703	-1.834442	0.695173
H	-4.403421	-2.596055	0.238026
H	-5.452313	-1.916017	-1.001060
H	-5.821243	0.681455	-1.062077
H	-4.949532	1.704372	0.080616
H	-6.216234	0.631611	0.651520
H	-2.447967	1.454511	-1.738520
H	-1.617256	-0.788668	1.035530
H	-0.417701	-2.367660	2.703957
H	0.344715	-3.809284	2.042527
H	-1.418446	-3.658231	2.025284
H	-1.309183	3.425710	1.836004
H	3.286535	1.419203	-1.647929
H	4.710035	-2.387003	1.238880
H	-0.376630	5.624526	1.175111
H	-0.371963	5.143079	-0.519661
H	-1.902536	5.327225	0.347014
H	0.676651	2.011574	1.335446
H	1.164759	3.649562	1.749179
H	1.168659	3.137792	0.063046
H	6.380478	-0.775549	0.333180

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	1.725946
S1	C15	1.755611
F2	C25	1.338386
O3	C11	1.211776
O4	C20	1.439730
O4	C17	1.331720
O5	C17	1.214905
N6	C10	1.455216
N6	C17	1.351065
N6	H36	1.004958
N7	H37	1.013958
N7	C11	1.355584
N7	C12	1.442040
N8	C19	1.373712
N8	C15	1.278568
C9	C10	1.538737
C9	C13	1.526507
C9	H28	1.091608
C9	C14	1.524311
C10	H27	1.092036
C10	C11	1.535264
C12	C15	1.506772
C12	H29	1.093187
C12	C16	1.522426
C13	H31	1.089859
C13	H32	1.091681
C13	H30	1.090050
C14	H34	1.089256
C14	H33	1.092729
C14	H35	1.090284
C16	H39	1.087508
C16	H38	1.090337
C16	H40	1.088893
C18	C21	1.389684
C18	C19	1.404440
C19	C22	1.393264
C20	C24	1.517338
C20	C23	1.515262
C20	H41	1.092566
C21	C25	1.376619
C21	H42	1.081369
C22	H43	1.081301
C22	C26	1.379804
C23	H46	1.089894
C23	H44	1.089802
C23	H45	1.090884
C24	H47	1.088378
C24	H48	1.090390
C24	H49	1.091121
C25	C26	1.392550
C26	H50	1.081295

Total SCF energy

	Value	Units
Total Energy	-1588.54898926	Eh
Nuclear Repulsion	2666.56803278	Eh
Electronic Energy	-4255.11702203	Eh
One Electron Energy	-7476.53673200	Eh
Two Electron Energy	3221.41970997	Eh
Potential Energy	-3171.41532969	Eh
Kinetic Energy	1582.86634043	Eh
Virial Ratio	2.00359010
Dispersion correction	-0.027880120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.34628	35.77502	-0.57127
y	8.05104	-6.86135	1.18969
z	11.54784	-11.09720	0.45064
μ [Debye]			3.54468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54898926	Eh
Final Single Point Energy	-1588.57686938
Nuclear Repulsion	2666.56803278	Eh
Dispersion correction	-0.027880120	Eh

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