benthiavalicarb_CONF314_gas

Title:	benthiavalicarb_CONF314_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399474
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_CONF314_gas
S	2.474252	-3.154625	-1.046500
F	7.423423	-1.787374	-1.413753
O	-2.267944	-0.931089	-0.663066
O	-5.203128	2.145633	0.458034
O	-3.660395	2.518691	2.064528
N	-3.131233	1.478675	0.108953
N	-0.383150	-0.831651	0.574911
N	2.313014	-0.972105	0.312309
C	-0.741742	2.080661	-0.191228
C	-1.782011	1.141668	0.463767
C	-1.521821	-0.311206	0.067247
C	0.140749	-2.107866	0.160602
C	-0.949327	3.518912	0.267510
C	-0.761544	1.987472	-1.712588
C	1.609044	-1.950650	-0.120250
C	-0.103754	-3.196657	1.206589
C	-3.973104	2.084542	0.981308
C	3.921189	-2.233472	-0.827478
C	3.628169	-1.091475	-0.066938
C	-6.219229	2.832056	1.201680
C	5.201512	-2.496955	-1.297932
C	4.646672	-0.190694	0.235078
C	-7.544450	2.314071	0.678299
C	-6.080519	4.335159	1.030012
C	6.177029	-1.578505	-0.978704
C	5.924101	-0.436603	-0.223018
H	-1.683835	1.233615	1.550027
H	0.248412	1.760516	0.153575
H	-0.372370	-2.389290	-0.761924
H	-0.151521	4.156919	-0.114997
H	-0.958018	3.604876	1.354033
H	-1.893663	3.919510	-0.102419
H	-0.533320	0.984811	-2.075843
H	-0.022038	2.663131	-2.143585
H	-1.735806	2.275777	-2.110570
H	-3.530956	0.980404	-0.671606
H	0.237363	-0.246072	1.111678
H	0.381980	-2.944716	2.149237
H	0.279446	-4.161534	0.873966
H	-1.173362	-3.298781	1.382400
H	-6.120079	2.578155	2.260248
H	5.435651	-3.372325	-1.887865
H	4.426368	0.690712	0.821307
H	-7.626534	1.234198	0.800066
H	-8.365588	2.776044	1.226452
H	-7.673561	2.549954	-0.378839
H	-5.132407	4.697612	1.423746
H	-6.878959	4.845947	1.569823
H	-6.155051	4.616693	-0.021652
H	6.733797	0.246191	-0.005608

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	1.729196
S1	C15	1.748165
F2	C25	1.336560
O3	C11	1.214212
O4	C17	1.338098
O4	C20	1.434102
O5	C17	1.208155
N6	H36	1.008625
N6	C10	1.435224
N6	C17	1.355295
N7	H37	1.007997
N7	C12	1.440433
N7	C11	1.350984
N8	C19	1.373940
N8	C15	1.280715
C9	H28	1.096260
C9	C14	1.524340
C9	C10	1.546896
C9	C13	1.523843
C10	H27	1.094556
C10	C11	1.528323
C12	H29	1.092495
C12	C16	1.529489
C12	C15	1.503158
C13	H32	1.090457
C13	H31	1.089953
C13	H30	1.090807
C14	H35	1.091190
C14	H34	1.090478
C14	H33	1.090582
C16	H39	1.090169
C16	H38	1.089953
C16	H40	1.088761
C18	C19	1.403011
C18	C21	1.389236
C19	C22	1.392827
C20	C23	1.516063
C20	C24	1.519220
C20	H41	1.093098
C21	H42	1.081256
C21	C25	1.377349
C22	H43	1.081238
C22	C26	1.379184
C23	H45	1.090027
C23	H46	1.090803
C23	H44	1.089812
C24	H49	1.091244
C24	H47	1.088722
C24	H48	1.090783
C25	C26	1.392470
C26	H50	1.081241

Total SCF energy

	Value	Units
Total Energy	-1588.55185369	Eh
Nuclear Repulsion	2476.04784895	Eh
Electronic Energy	-4064.59970265	Eh
One Electron Energy	-7095.39895945	Eh
Two Electron Energy	3030.79925681	Eh
Potential Energy	-3171.41274746	Eh
Kinetic Energy	1582.86089377	Eh
Virial Ratio	2.00359536
Dispersion correction	-0.024273389	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.86850	47.47621	0.60772
y	29.03536	-29.33918	-0.30382
z	7.36521	-7.42003	-0.05481
μ [Debye]			1.73258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.55185369	Eh
Final Single Point Energy	-1588.57612708
Nuclear Repulsion	2476.04784895	Eh
Dispersion correction	-0.024273389	Eh

Report data

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