benthiavalicarb_CONF323_gas

Title:	benthiavalicarb_CONF323_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399471
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_CONF323_gas
S	2.445249	-3.224332	-0.697509
F	7.328610	-1.834460	-1.548304
O	-2.210625	-0.907251	-0.594552
O	-5.133052	2.268409	0.265977
O	-3.604526	2.708733	1.869679
N	-3.060893	1.577726	-0.030832
N	-0.387455	-0.733504	0.729938
N	2.287828	-0.848728	0.286780
C	-0.658659	2.095398	-0.392366
C	-1.717988	1.250149	0.354579
C	-1.483689	-0.239102	0.111195
C	0.144690	-2.040595	0.447257
C	-0.821254	3.572938	-0.057544
C	-0.701303	1.873754	-1.900053
C	1.591977	-1.899868	0.062561
C	-0.015804	-2.992253	1.633782
C	-3.909535	2.224531	0.805681
C	3.873769	-2.249932	-0.713074
C	3.584944	-1.002942	-0.138881
C	-6.177841	2.907304	1.011977
C	5.136923	-2.561335	-1.199849
C	4.589235	-0.042489	-0.046668
C	-6.756739	1.945286	2.034052
C	-7.207465	3.362296	-0.004082
C	6.098781	-1.581553	-1.090815
C	5.849552	-0.334587	-0.523563
H	-1.618081	1.454285	1.424768
H	0.325704	1.774125	-0.032531
H	-0.413703	-2.441039	-0.401882
H	-0.019312	4.155644	-0.512250
H	-0.800008	3.753040	1.017495
H	-1.765999	3.961952	-0.438310
H	-0.517960	0.836062	-2.179620
H	0.058709	2.480524	-2.392760
H	-1.667684	2.167795	-2.312813
H	-3.457033	1.044832	-0.789818
H	0.223427	-0.100111	1.221164
H	0.369772	-3.985369	1.403028
H	-1.070851	-3.088083	1.884413
H	0.516567	-2.617611	2.507906
H	-5.766158	3.777886	1.528892
H	5.368720	-3.518319	-1.646742
H	4.371046	0.919868	0.395108
H	-6.007017	1.642090	2.763158
H	-7.572405	2.423517	2.577566
H	-7.154953	1.052752	1.548787
H	-6.773219	4.050056	-0.729826
H	-8.022908	3.881073	0.500013
H	-7.633256	2.516930	-0.546436
H	6.648273	0.391863	-0.465352

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	1.729268
S1	C15	1.749281
F2	C25	1.336315
O3	C11	1.213647
O4	C17	1.337983
O4	C20	1.433976
O5	C17	1.208128
N6	C17	1.355841
N6	C10	1.435006
N6	H36	1.008446
N7	H37	1.007803
N7	C12	1.439296
N7	C11	1.352407
N8	C19	1.373856
N8	C15	1.280382
C9	H28	1.096206
C9	C10	1.547434
C9	C14	1.524488
C9	C13	1.523702
C10	H27	1.094055
C10	C11	1.527089
C12	H29	1.092335
C12	C16	1.529462
C12	C15	1.504139
C13	H32	1.090348
C13	H31	1.090228
C13	H30	1.090603
C14	H35	1.091203
C14	H34	1.090206
C14	H33	1.090219
C16	H38	1.090044
C16	H40	1.089894
C16	H39	1.088634
C18	C19	1.402890
C18	C21	1.389057
C19	C22	1.392686
C20	H41	1.092976
C20	C24	1.516417
C20	C23	1.518301
C21	H42	1.081324
C21	C25	1.377328
C22	H43	1.081158
C22	C26	1.378822
C23	H44	1.088856
C23	H46	1.091180
C23	H45	1.090607
C24	H48	1.090041
C24	H47	1.090086
C24	H49	1.090912
C25	C26	1.392413
C26	H50	1.081237

Total SCF energy

	Value	Units
Total Energy	-1588.55132406	Eh
Nuclear Repulsion	2481.02169110	Eh
Electronic Energy	-4069.57301516	Eh
One Electron Energy	-7105.38327182	Eh
Two Electron Energy	3035.81025666	Eh
Potential Energy	-3171.42033585	Eh
Kinetic Energy	1582.86901179	Eh
Virial Ratio	2.00358988
Dispersion correction	-0.024201639	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.81833	47.38349	0.56516
y	26.45945	-26.80482	-0.34537
z	7.54078	-7.48747	0.05331
μ [Debye]			1.68896

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.55132406	Eh
Final Single Point Energy	-1588.5755257
Nuclear Repulsion	2481.0216911	Eh
Dispersion correction	-0.024201639	Eh

Report data

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