benthiavalicarb_CONF15_gas

Title:	benthiavalicarb_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399508
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_CONF15_gas
S	0.968707	-0.301665	-0.646543
F	5.867641	1.143533	-1.269197
O	-2.041323	-2.188678	-1.722537
O	-1.556447	2.831924	-0.087468
O	-2.020268	1.169241	1.359711
N	-2.571231	1.029164	-0.847507
N	-1.484428	-1.482118	0.356937
N	2.050207	-2.241355	0.671124
C	-4.377164	-0.437432	0.120038
C	-3.213200	-0.276103	-0.872956
C	-2.189025	-1.417287	-0.799830
C	-0.415720	-2.424821	0.573806
C	-5.013036	-1.814994	-0.048914
C	-5.415459	0.658358	-0.090295
C	0.918143	-1.781034	0.295003
C	-0.466433	-3.007727	1.979702
C	-2.042898	1.635619	0.238129
C	2.689786	-0.328598	-0.519694
C	3.082109	-1.450581	0.228645
C	-0.881963	3.592549	0.931921
C	3.615914	0.569958	-1.035814
C	4.436852	-1.675750	0.463787
C	-0.956059	5.040728	0.492677
C	0.547034	3.109495	1.096590
C	4.943259	0.306803	-0.782863
C	5.368679	-0.793968	-0.043513
H	-3.639986	-0.361677	-1.874586
H	-3.999692	-0.358894	1.141252
H	-0.544169	-3.229094	-0.155323
H	-5.375845	-1.966103	-1.067623
H	-5.864834	-1.920727	0.623205
H	-4.321005	-2.626040	0.177870
H	-5.830061	0.620705	-1.100543
H	-5.006054	1.655341	0.066770
H	-6.244428	0.534642	0.607067
H	-2.453359	1.496828	-1.729538
H	-1.640910	-0.765786	1.056702
H	-0.387288	-2.225544	2.735547
H	0.354777	-3.703885	2.133637
H	-1.407035	-3.536511	2.127408
H	-1.418221	3.469925	1.875903
H	3.324257	1.434343	-1.616448
H	4.742949	-2.538767	1.038759
H	-0.435744	5.198059	-0.452970
H	-1.988050	5.370866	0.376207
H	-0.485146	5.676895	1.241717
H	1.103948	3.204752	0.163180
H	0.590166	2.071270	1.420628
H	1.054891	3.712125	1.850219
H	6.426223	-0.947004	0.122220

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	1.725957
S1	C15	1.754308
F2	C25	1.338327
O3	C11	1.211713
O4	C20	1.439664
O4	C17	1.331838
O5	C17	1.214894
N6	C10	1.454817
N6	C17	1.351121
N6	H36	1.005277
N7	H37	1.013553
N7	C11	1.356012
N7	C12	1.441478
N8	C15	1.278644
N8	C19	1.373293
C9	C10	1.538466
C9	C13	1.526616
C9	H28	1.091573
C9	C14	1.524156
C10	H27	1.092123
C10	C11	1.535117
C12	C16	1.522792
C12	C15	1.507111
C12	H29	1.093153
C13	H32	1.090015
C13	H30	1.091894
C13	H31	1.090176
C14	H34	1.089154
C14	H33	1.092664
C14	H35	1.090325
C16	H39	1.087528
C16	H38	1.090585
C16	H40	1.089111
C18	C21	1.389783
C18	C19	1.404555
C19	C22	1.393313
C20	C24	1.517396
C20	C23	1.515140
C20	H41	1.092571
C21	C25	1.376619
C21	H42	1.081370
C22	C26	1.379563
C22	H43	1.081243
C23	H45	1.089753
C23	H44	1.090747
C23	H46	1.089738
C24	H48	1.088472
C24	H49	1.090430
C24	H47	1.091092
C25	C26	1.392594
C26	H50	1.081336

Total SCF energy

	Value	Units
Total Energy	-1588.54906258	Eh
Nuclear Repulsion	2661.30956599	Eh
Electronic Energy	-4249.85862857	Eh
One Electron Energy	-7466.03913146	Eh
Two Electron Energy	3216.18050289	Eh
Potential Energy	-3171.41467637	Eh
Kinetic Energy	1582.86561379	Eh
Virial Ratio	2.00359061
Dispersion correction	-0.027679241	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.84621	36.19963	-0.64659
y	8.15482	-6.99048	1.16434
z	11.96098	-11.45776	0.50322
μ [Debye]			3.61882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54906258	Eh
Final Single Point Energy	-1588.57674182
Nuclear Repulsion	2661.30956599	Eh
Dispersion correction	-0.027679241	Eh

Report data

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