benthiavalicarb_CONF26_gas

Title:	benthiavalicarb_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399483
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_CONF26_gas
S	0.962246	-0.318471	-0.643591
F	5.819671	1.377710	-0.562295
O	-2.394265	-2.308311	-1.719689
O	-1.212201	2.600139	-0.412074
O	-1.798683	1.151107	1.210208
N	-2.590843	0.957179	-0.919003
N	-1.523729	-1.565054	0.235046
N	1.969959	-2.273002	0.711278
C	-4.355399	-0.334914	0.335315
C	-3.325047	-0.293397	-0.804595
C	-2.375827	-1.500186	-0.817170
C	-0.463591	-2.536235	0.340710
C	-5.093179	-1.670972	0.311996
C	-5.337220	0.823740	0.208321
C	0.867473	-1.840083	0.231506
C	-0.563619	-3.356455	1.619791
C	-1.860732	1.536968	0.060793
C	2.657467	-0.284490	-0.318933
C	3.010133	-1.423908	0.422710
C	-0.274462	3.262963	0.454728
C	3.593421	0.680615	-0.670567
C	4.335074	-1.602896	0.814172
C	-0.988573	4.268029	1.337893
C	0.749572	3.911680	-0.454513
C	4.888974	0.467243	-0.256224
C	5.275933	-0.653861	0.473058
H	-3.886975	-0.379896	-1.737252
H	-3.844947	-0.244096	1.295398
H	-0.560964	-3.202247	-0.521029
H	-5.589321	-1.838812	-0.645963
H	-5.858495	-1.690358	1.088182
H	-4.430145	-2.517277	0.492554
H	-4.841906	1.792682	0.251925
H	-6.066801	0.794092	1.018050
H	-5.890126	0.770817	-0.732565
H	-2.456182	1.315902	-1.849074
H	-1.583114	-0.849038	0.949032
H	-1.508714	-3.896984	1.634692
H	-0.514682	-2.718541	2.502498
H	0.251468	-4.073943	1.681617
H	0.218218	2.513190	1.078820
H	3.333092	1.563394	-1.238721
H	4.610472	-2.480345	1.382573
H	-1.508703	5.016996	0.738794
H	-1.708482	3.781715	1.993958
H	-0.265504	4.787614	1.967453
H	0.294162	4.665923	-1.097494
H	1.239744	3.173071	-1.089447
H	1.518371	4.400679	0.143215
H	6.310827	-0.765853	0.765635

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	1.726364
S1	C15	1.757862
F2	C25	1.337470
O3	C11	1.211588
O4	C17	1.332114
O4	C20	1.438762
O5	C17	1.214040
N6	H36	1.005906
N6	C17	1.352486
N6	C10	1.454677
N7	C11	1.355521
N7	H37	1.012907
N7	C12	1.441614
N8	C19	1.373388
N8	C15	1.277918
C9	H28	1.091132
C9	C13	1.526406
C9	C10	1.537122
C9	C14	1.524001
C10	H27	1.092289
C10	C11	1.535421
C12	C16	1.522765
C12	C15	1.506082
C12	H29	1.093457
C13	H31	1.090206
C13	H32	1.090159
C13	H30	1.091793
C14	H33	1.089076
C14	H35	1.092599
C14	H34	1.090334
C16	H39	1.090184
C16	H40	1.087648
C16	H38	1.088852
C18	C21	1.389634
C18	C19	1.404522
C19	C22	1.393107
C20	C24	1.515321
C20	H41	1.092879
C20	C23	1.516606
C21	H42	1.081605
C21	C25	1.376832
C22	H43	1.081129
C22	C26	1.379218
C23	H45	1.088665
C23	H44	1.091057
C23	H46	1.090478
C24	H49	1.089702
C24	H47	1.090736
C24	H48	1.090391
C25	C26	1.392287
C26	H50	1.081272

Total SCF energy

	Value	Units
Total Energy	-1588.54792733	Eh
Nuclear Repulsion	2673.95851749	Eh
Electronic Energy	-4262.50644481	Eh
One Electron Energy	-7491.14272677	Eh
Two Electron Energy	3228.63628195	Eh
Potential Energy	-3171.42451680	Eh
Kinetic Energy	1582.87658947	Eh
Virial Ratio	2.00358293
Dispersion correction	-0.028006391	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.27104	35.91622	-0.35483
y	7.92267	-6.88089	1.04179
z	9.75065	-9.38266	0.36799
μ [Debye]			2.94962

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54792733	Eh
Final Single Point Energy	-1588.57593372
Nuclear Repulsion	2673.95851749	Eh
Dispersion correction	-0.028006391	Eh

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