benthiavalicarb_CONF609_gas

Title:	benthiavalicarb_CONF609_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399430
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_CONF609_gas
S	2.464367	-0.484061	-0.554218
F	7.583285	-1.027084	-0.511610
O	-1.698252	-0.575764	-1.321763
O	-5.376028	1.822958	-0.166191
O	-4.132895	2.296481	1.662221
N	-3.263069	1.191874	-0.118246
N	-0.355896	-0.817520	0.478025
N	2.533325	-2.901178	0.350448
C	-1.084353	2.299527	0.273338
C	-1.950448	1.027284	0.443110
C	-1.336946	-0.199278	-0.226713
C	0.226796	-2.077317	0.066716
C	-0.720975	2.571069	-1.180498
C	0.150346	2.298414	1.166394
C	1.724408	-1.965334	0.027527
C	-0.233184	-3.236290	0.940376
C	-4.251276	1.816288	0.558513
C	4.012216	-1.222306	-0.341732
C	3.839742	-2.523772	0.155557
C	-6.519990	2.498386	0.373118
C	5.273365	-0.689061	-0.578953
C	4.958069	-3.312297	0.416924
C	-7.725714	1.910660	-0.332995
C	-6.400768	3.997267	0.162002
C	6.350770	-1.501599	-0.303885
C	6.216788	-2.798331	0.186181
H	-2.055213	0.840157	1.517686
H	-1.729206	3.109691	0.624507
H	-0.118040	-2.246526	-0.956857
H	-0.260053	3.554737	-1.275463
H	-1.597326	2.558082	-1.828464
H	-0.007697	1.840753	-1.567807
H	0.634845	3.274720	1.136767
H	0.895899	1.567383	0.851249
H	-0.108188	2.102398	2.209623
H	-3.443449	0.781910	-1.021326
H	-0.191313	-0.522035	1.427258
H	0.069211	-3.098242	1.978713
H	0.196770	-4.173919	0.595711
H	-1.318491	-3.315653	0.899451
H	-6.586318	2.288755	1.443897
H	5.418977	0.312162	-0.960538
H	4.827374	-4.316119	0.796660
H	-7.796608	0.834972	-0.172699
H	-8.638333	2.366741	0.050496
H	-7.685549	2.094498	-1.407477
H	-5.543204	4.408790	0.691586
H	-7.292759	4.498446	0.539422
H	-6.306692	4.236347	-0.898500
H	7.102392	-3.387639	0.380076

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	1.728002
S1	C15	1.755032
F2	C25	1.336940
O3	C11	1.213020
O4	C17	1.338024
O4	C20	1.433773
O5	C17	1.209451
N6	C10	1.437075
N6	C17	1.350722
N6	H36	1.008048
N7	C11	1.356959
N7	H37	1.007692
N7	C12	1.447686
N8	C19	1.373733
N8	C15	1.278448
C9	C13	1.522963
C9	H28	1.093399
C9	C10	1.548401
C9	C14	1.523821
C10	H27	1.095767
C10	C11	1.526271
C12	C15	1.502304
C12	H29	1.093273
C12	C16	1.522525
C13	H30	1.090445
C13	H31	1.089963
C13	H32	1.091849
C14	H33	1.090317
C14	H34	1.090675
C14	H35	1.092515
C16	H39	1.087567
C16	H38	1.090249
C16	H40	1.088974
C18	C21	1.389648
C18	C19	1.403872
C19	C22	1.393104
C20	H41	1.093120
C20	C24	1.518364
C20	C23	1.515846
C21	C25	1.377201
C21	H42	1.081322
C22	H43	1.081175
C22	C26	1.379049
C23	H46	1.090835
C23	H44	1.089874
C23	H45	1.089931
C24	H49	1.091180
C24	H47	1.088681
C24	H48	1.090538
C25	C26	1.392706
C26	H50	1.081283

Total SCF energy

	Value	Units
Total Energy	-1588.54945272	Eh
Nuclear Repulsion	2488.66667191	Eh
Electronic Energy	-4077.21612463	Eh
One Electron Energy	-7120.49505070	Eh
Two Electron Energy	3043.27892607	Eh
Potential Energy	-3171.41732639	Eh
Kinetic Energy	1582.86787368	Eh
Virial Ratio	2.00358942
Dispersion correction	-0.024781219	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.20222	47.22686	0.02464
y	19.81336	-19.91562	-0.10227
z	4.55663	-4.24369	0.31294
μ [Debye]			0.83917

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54945272	Eh
Final Single Point Energy	-1588.57423393
Nuclear Repulsion	2488.66667191	Eh
Dispersion correction	-0.024781219	Eh

Report data

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