benthiavalicarb_CONF696_gas

Title:	benthiavalicarb_CONF696_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399414
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_CONF696_gas
S	2.370328	-2.407651	-1.268519
F	6.574570	0.159611	0.223267
O	-3.110597	-2.119711	-1.495879
O	-1.610786	2.713729	0.775931
O	-2.272469	2.133071	-1.305554
N	-2.787909	0.863943	0.507970
N	-1.376567	-1.296708	-0.307457
N	1.181330	-0.658870	0.201730
C	-4.684559	-0.708541	0.618187
C	-3.523795	-0.142030	-0.215651
C	-2.649086	-1.283136	-0.745256
C	-0.409628	-2.248134	-0.788666
C	-5.696518	0.378342	0.962478
C	-4.215243	-1.445721	1.870211
C	0.956364	-1.672485	-0.548011
C	-0.546324	-3.614104	-0.110617
C	-2.226050	1.932389	-0.118376
C	3.348578	-1.225016	-0.472210
C	2.522896	-0.372100	0.275018
C	-0.902032	3.862518	0.286869
C	4.728284	-1.068751	-0.508036
C	3.095838	0.660739	1.012803
C	0.435188	3.456090	-0.305988
C	-0.744689	4.791551	1.474050
C	5.251774	-0.030938	0.230880
C	4.464322	0.830293	0.990311
H	-3.949995	0.327921	-1.105671
H	-5.175589	-1.437543	-0.030361
H	-0.552581	-2.382891	-1.866066
H	-5.279017	1.132420	1.631906
H	-6.566099	-0.051595	1.460787
H	-6.049726	0.892836	0.067883
H	-3.724307	-0.785074	2.590343
H	-3.524067	-2.256089	1.637479
H	-5.066852	-1.885707	2.389619
H	-2.756012	0.831958	1.513435
H	-1.033128	-0.542562	0.266891
H	-0.396134	-3.524709	0.965051
H	0.182706	-4.325115	-0.500405
H	-1.540029	-4.015220	-0.299017
H	-1.505868	4.350443	-0.482835
H	5.372643	-1.719439	-1.082977
H	2.464427	1.315061	1.597821
H	0.314279	2.793335	-1.160850
H	0.973038	4.341377	-0.646793
H	1.056653	2.953597	0.436645
H	-1.710469	5.071118	1.894791
H	-0.238321	5.705627	1.164814
H	-0.147820	4.330095	2.262370
H	4.935713	1.623703	1.553762

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	1.748970
S1	C18	1.729077
F2	C25	1.336472
O3	C11	1.215025
O4	C17	1.337470
O4	C20	1.435698
O5	C17	1.204915
N6	H36	1.006479
N6	C17	1.359990
N6	C10	1.441228
N7	H37	1.008247
N7	C11	1.345792
N7	C12	1.439356
N8	C19	1.373830
N8	C15	1.280678
C9	C14	1.526845
C9	H28	1.092323
C9	C10	1.537398
C9	C13	1.524438
C10	C11	1.532227
C10	H27	1.092994
C12	C15	1.501739
C12	H29	1.095165
C12	C16	1.531114
C13	H31	1.090564
C13	H30	1.091364
C13	H32	1.090761
C14	H33	1.093647
C14	H34	1.090222
C14	H35	1.090234
C16	H39	1.090393
C16	H38	1.089775
C16	H40	1.088043
C18	C19	1.402700
C18	C21	1.388989
C19	C22	1.392604
C20	C24	1.515671
C20	H41	1.093221
C20	C23	1.518164
C21	C25	1.377351
C21	H42	1.081273
C22	C26	1.379131
C22	H43	1.081232
C23	H45	1.090488
C23	H44	1.088417
C23	H46	1.090973
C24	H48	1.089757
C24	H49	1.091166
C24	H47	1.089914
C25	C26	1.392313
C26	H50	1.081289

Total SCF energy

	Value	Units
Total Energy	-1588.55013462	Eh
Nuclear Repulsion	2594.47019797	Eh
Electronic Energy	-4183.02033259	Eh
One Electron Energy	-7332.05483735	Eh
Two Electron Energy	3149.03450475	Eh
Potential Energy	-3171.41340480	Eh
Kinetic Energy	1582.86327018	Eh
Virial Ratio	2.00359277
Dispersion correction	-0.026318803	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.29723	38.82905	0.53182
y	12.35035	-12.05999	0.29035
z	13.28619	-11.84055	1.44564
μ [Debye]			3.98423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.55013462	Eh
Final Single Point Energy	-1588.57645342
Nuclear Repulsion	2594.47019797	Eh
Dispersion correction	-0.026318803	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License