benthiavalicarb_CONF138_gas

Title:	benthiavalicarb_CONF138_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399512
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_CONF138_gas
S	2.593015	-2.349598	1.225419
F	7.035290	-1.640661	-1.273761
O	-2.797868	-1.642257	0.904217
O	-3.325967	3.087092	0.971243
O	-1.662030	2.433302	-0.407797
N	-3.509413	1.151221	-0.078353
N	-0.907095	-0.691487	0.114710
N	1.731126	-0.635753	-0.495426
C	-4.175743	-0.745248	-1.497071
C	-3.027308	0.011400	-0.828600
C	-2.241123	-0.877398	0.139906
C	-0.034806	-1.330956	1.066150
C	-3.635218	-1.926802	-2.296523
C	-4.985380	0.178969	-2.399802
C	1.353276	-1.350175	0.496327
C	-0.051077	-0.632366	2.429312
C	-2.731290	2.243267	0.123992
C	3.720522	-1.731250	0.070353
C	3.063948	-0.821574	-0.772193
C	-2.624459	4.288618	1.326203
C	5.069058	-2.029513	-0.076707
C	3.776899	-0.193293	-1.790448
C	-1.602551	3.999753	2.411170
C	-3.679810	5.278299	1.777300
C	5.735287	-1.385502	-1.095638
C	5.117079	-0.477345	-1.951003
H	-2.369057	0.395296	-1.612208
H	-4.827798	-1.139051	-0.710369
H	-0.376790	-2.361136	1.200548
H	-3.125368	-2.654540	-1.666544
H	-2.935283	-1.593904	-3.066592
H	-4.448428	-2.449379	-2.800725
H	-5.412320	1.022866	-1.859503
H	-5.808136	-0.366788	-2.862663
H	-4.366310	0.582836	-3.204031
H	-4.292156	1.003904	0.538974
H	-0.508035	0.028792	-0.469420
H	0.603752	-1.134659	3.141862
H	-1.061098	-0.645149	2.834357
H	0.277851	0.402221	2.331696
H	-2.114079	4.676858	0.441627
H	5.584302	-2.729187	0.566930
H	3.274203	0.508893	-2.441001
H	-1.088326	4.919282	2.692467
H	-2.083247	3.599188	3.305112
H	-0.847158	3.291900	2.072679
H	-4.213735	4.917311	2.657438
H	-4.407997	5.472018	0.990154
H	-3.210037	6.226483	2.038115
H	5.696139	-0.004821	-2.732387

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	C15	1.751392
S1	C18	1.728526
F2	C25	1.336728
O3	C11	1.216201
O4	C17	1.335483
O4	C20	1.435888
O5	C17	1.209227
N6	H36	1.007711
N6	C17	1.356091
N6	C10	1.447235
N7	C12	1.440502
N7	H37	1.009583
N7	C11	1.347156
N8	C15	1.279353
N8	C19	1.373879
C9	C10	1.529141
C9	H28	1.095060
C9	C13	1.525569
C9	C14	1.524668
C10	H27	1.093029
C10	C11	1.531683
C12	C15	1.500613
C12	H29	1.093749
C12	C16	1.531830
C13	H31	1.092582
C13	H30	1.089231
C13	H32	1.090237
C14	H35	1.092310
C14	H34	1.090421
C14	H33	1.089203
C16	H39	1.088286
C16	H40	1.089997
C16	H38	1.090333
C18	C21	1.388934
C18	C19	1.403027
C19	C22	1.392796
C20	C24	1.515494
C20	H41	1.092562
C20	C23	1.518187
C21	C25	1.377255
C21	H42	1.081337
C22	C26	1.379328
C22	H43	1.081197
C23	H46	1.089151
C23	H44	1.090454
C23	H45	1.091171
C24	H48	1.089671
C24	H49	1.089846
C24	H47	1.090885
C25	C26	1.392329
C26	H50	1.081273

Total SCF energy

	Value	Units
Total Energy	-1588.55113635	Eh
Nuclear Repulsion	2520.80368343	Eh
Electronic Energy	-4109.35481978	Eh
One Electron Energy	-7185.17944219	Eh
Two Electron Energy	3075.82462241	Eh
Potential Energy	-3171.41857299	Eh
Kinetic Energy	1582.86743664	Eh
Virial Ratio	2.00359076
Dispersion correction	-0.024461359	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.22594	46.08993	-0.13601
y	21.95840	-21.38210	0.57631
z	2.51582	-2.27448	0.24133
μ [Debye]			1.62530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.55113635	Eh
Final Single Point Energy	-1588.57559771
Nuclear Repulsion	2520.80368343	Eh
Dispersion correction	-0.024461359	Eh

Report data

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