benthiavalicarb_CONF766_gas

Title:	benthiavalicarb_CONF766_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399403
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_CONF766_gas
S	1.270232	-0.459522	-0.727368
F	6.266700	0.753849	-0.902739
O	-2.402725	-2.441105	-1.401221
O	-1.919596	2.809343	0.406299
O	-1.332652	1.641828	-1.438627
N	-2.843755	0.830881	0.049814
N	-1.313021	-1.396967	0.286931
N	2.114923	-2.302929	0.878449
C	-4.659813	-0.765090	-0.428802
C	-3.231923	-0.301013	-0.759951
C	-2.270709	-1.488341	-0.664211
C	-0.321203	-2.418569	0.513010
C	-5.683391	0.320649	-0.744985
C	-4.802201	-1.266732	1.006262
C	1.054369	-1.838829	0.333616
C	-0.477123	-3.093333	1.869473
C	-1.970907	1.765207	-0.424637
C	2.965148	-0.538175	-0.402555
C	3.223866	-1.595259	0.484832
C	-0.982775	3.859665	0.110364
C	3.980766	0.277361	-0.887558
C	4.532541	-1.842896	0.894162
C	0.394159	3.493061	0.632293
C	-1.531796	5.115093	0.757103
C	5.257941	-0.003793	-0.458353
C	5.551497	-1.043596	0.420209
H	-3.212060	-0.004712	-1.812861
H	-4.847387	-1.608550	-1.096563
H	-0.469540	-3.163819	-0.273831
H	-5.587382	1.188911	-0.090035
H	-6.696517	-0.062336	-0.621332
H	-5.586888	0.672767	-1.772609
H	-4.106884	-2.075963	1.230377
H	-5.808524	-1.650374	1.174208
H	-4.642960	-0.478024	1.746492
H	-3.426254	1.093665	0.827705
H	-1.325020	-0.590459	0.890611
H	-0.371324	-2.375733	2.683618
H	0.279740	-3.862263	2.006131
H	-1.461018	-3.555482	1.938235
H	-0.936635	3.996486	-0.972555
H	3.793177	1.091955	-1.573692
H	4.735011	-2.656753	1.576466
H	1.099792	4.295758	0.416440
H	0.377932	3.345972	1.713240
H	0.773742	2.585860	0.163313
H	-1.596771	5.009771	1.840899
H	-2.522436	5.360747	0.375323
H	-0.874337	5.957532	0.543382
H	6.576750	-1.212958	0.719213

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	1.727550
S1	C15	1.753503
F2	C25	1.337571
O3	C11	1.211764
O4	C20	1.438189
O4	C17	1.335405
O5	C17	1.204478
N6	H36	1.006715
N6	C17	1.363793
N6	C10	1.444845
N7	H37	1.007486
N7	C11	1.352844
N7	C12	1.441695
N8	C19	1.373130
N8	C15	1.279456
C9	C10	1.537497
C9	H28	1.092023
C9	C14	1.526869
C9	C13	1.525291
C10	C11	1.530636
C10	H27	1.093987
C12	C15	1.503489
C12	H29	1.093856
C12	C16	1.523026
C13	H31	1.090134
C13	H32	1.090555
C13	H30	1.091813
C14	H35	1.093324
C14	H34	1.089988
C14	H33	1.090206
C16	H39	1.087552
C16	H38	1.090401
C16	H40	1.089201
C18	C21	1.389895
C18	C19	1.404214
C19	C22	1.393379
C20	C23	1.517483
C20	H41	1.092503
C20	C24	1.515188
C21	C25	1.376387
C21	H42	1.081449
C22	H43	1.081155
C22	C26	1.379052
C23	H44	1.090336
C23	H46	1.089513
C23	H45	1.091029
C24	H47	1.090838
C24	H48	1.089711
C24	H49	1.089786
C25	C26	1.392565
C26	H50	1.081310

Total SCF energy

	Value	Units
Total Energy	-1588.54882843	Eh
Nuclear Repulsion	2611.59867490	Eh
Electronic Energy	-4200.14750332	Eh
One Electron Energy	-7366.57214475	Eh
Two Electron Energy	3166.42464142	Eh
Potential Energy	-3171.43017243	Eh
Kinetic Energy	1582.88134400	Eh
Virial Ratio	2.00358049
Dispersion correction	-0.026202441	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.51811	39.49645	-1.02166
y	10.69357	-9.58779	1.10577
z	13.08054	-11.60837	1.47216
μ [Debye]			5.35215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54882843	Eh
Final Single Point Energy	-1588.57503087
Nuclear Repulsion	2611.5986749	Eh
Dispersion correction	-0.026202441	Eh

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