benthiavalicarb_CONF135_gas

Title:	benthiavalicarb_CONF135_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399513
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_CONF135_gas
S	1.608039	-1.200157	-1.237650
F	5.542916	-4.473049	-1.828203
O	-0.893852	-0.711425	1.484723
O	-4.039648	2.897550	1.252219
O	-2.716347	2.692827	-0.564871
N	-3.386992	0.880088	0.629804
N	-0.293698	0.740958	-0.138065
N	3.072344	-0.313100	0.697577
C	-3.207045	-1.469843	-0.090072
C	-2.585062	-0.073310	-0.108088
C	-1.177506	-0.070696	0.497037
C	1.015268	1.000884	0.415764
C	-2.354672	-2.433332	-0.911026
C	-4.636033	-1.440790	-0.622354
C	1.959632	-0.123725	0.099521
C	1.562948	2.313665	-0.134977
C	-3.324025	2.207489	0.364237
C	3.127538	-1.974384	-0.952916
C	3.766023	-1.355832	0.134325
C	-4.029794	4.332109	1.163820
C	3.707857	-3.038226	-1.634140
C	5.012304	-1.818230	0.550495
C	-2.757869	4.890165	1.776447
C	-5.274287	4.806435	1.886458
C	4.943237	-3.458120	-1.193827
C	5.602225	-2.871350	-0.116807
H	-2.548041	0.268286	-1.146203
H	-3.216967	-1.825318	0.945585
H	0.951394	1.064000	1.505673
H	-2.796628	-3.429956	-0.904559
H	-1.340396	-2.527913	-0.524569
H	-2.292259	-2.111617	-1.953455
H	-5.290190	-0.796715	-0.035836
H	-5.065353	-2.443024	-0.610309
H	-4.664414	-1.084481	-1.654445
H	-3.760928	0.590022	1.519522
H	-0.661629	1.396453	-0.810940
H	0.902825	3.142281	0.124927
H	1.662418	2.275557	-1.221124
H	2.546386	2.511609	0.285357
H	-4.084615	4.623021	0.111970
H	3.226938	-3.521678	-2.473484
H	5.504102	-1.345383	1.389297
H	-2.774100	5.979779	1.736740
H	-2.664036	4.595520	2.822749
H	-1.872143	4.556136	1.238155
H	-6.177615	4.394456	1.437317
H	-5.340726	5.892907	1.833171
H	-5.255017	4.524316	2.939891
H	6.569944	-3.248486	0.183819

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	1.728982
S1	C15	1.752241
F2	C25	1.338704
O3	C11	1.210998
O4	C20	1.437314
O4	C17	1.332971
O5	C17	1.211638
N6	C17	1.355169
N6	H36	1.007752
N6	C10	1.447945
N7	H37	1.008865
N7	C12	1.444881
N7	C11	1.357665
N8	C15	1.277365
N8	C19	1.373220
C9	H28	1.095010
C9	C10	1.528886
C9	C14	1.525180
C9	C13	1.526046
C10	H27	1.093499
C10	C11	1.532122
C12	H29	1.093602
C12	C16	1.525340
C12	C15	1.502191
C13	H32	1.092728
C13	H30	1.090241
C13	H31	1.089518
C14	H34	1.090382
C14	H35	1.092233
C14	H33	1.089384
C16	H38	1.090833
C16	H39	1.091358
C16	H40	1.087664
C18	C21	1.390178
C18	C19	1.404408
C19	C22	1.392920
C20	H41	1.092714
C20	C23	1.518068
C20	C24	1.515240
C21	C25	1.377080
C21	H42	1.081438
C22	H43	1.081221
C22	C26	1.379261
C23	H46	1.088965
C23	H44	1.090458
C23	H45	1.091040
C24	H49	1.090726
C24	H48	1.089805
C24	H47	1.089704
C25	C26	1.392313
C26	H50	1.081244

Total SCF energy

	Value	Units
Total Energy	-1588.55082540	Eh
Nuclear Repulsion	2543.29213682	Eh
Electronic Energy	-4131.84296222	Eh
One Electron Energy	-7230.16510837	Eh
Two Electron Energy	3098.32214615	Eh
Potential Energy	-3171.41482773	Eh
Kinetic Energy	1582.86400232	Eh
Virial Ratio	2.00359274
Dispersion correction	-0.025121247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.55719	40.45683	-1.10037
y	26.87284	-25.77002	1.10282
z	8.24456	-8.33605	-0.09150
μ [Debye]			3.96666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.5508254	Eh
Final Single Point Energy	-1588.57594665
Nuclear Repulsion	2543.29213682	Eh
Dispersion correction	-0.025121247	Eh

Report data

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