benthiavalicarb_CONF359_gas

Title:	benthiavalicarb_CONF359_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399465
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_CONF359_gas
S	2.546774	-3.372155	0.102684
F	7.274989	-2.553319	-1.751304
O	-2.330342	-1.071890	0.359055
O	-5.102198	2.436194	1.004898
O	-3.167071	3.605524	0.968331
N	-3.243609	1.409315	0.404990
N	-0.186104	-0.452060	0.651006
N	2.403890	-0.803543	-0.031311
C	-1.434751	1.765273	-1.242326
C	-1.832218	1.271374	0.170664
C	-1.486022	-0.197194	0.403135
C	0.312829	-1.795926	0.801346
C	-2.020680	0.896476	-2.347339
C	0.069337	1.946156	-1.416220
C	1.722846	-1.840291	0.286477
C	0.231861	-2.282870	2.249718
C	-3.785502	2.578596	0.807372
C	3.935454	-2.516530	-0.470733
C	3.662365	-1.140784	-0.468785
C	-5.852264	3.590467	1.405844
C	5.155703	-3.024240	-0.897330
C	4.638851	-0.247632	-0.902936
C	-7.112653	3.065398	2.064661
C	-6.156394	4.473601	0.208798
C	6.090405	-2.107177	-1.323468
C	5.856336	-0.734201	-1.331483
H	-1.293796	1.886298	0.900304
H	-1.883301	2.760118	-1.312811
H	-0.303075	-2.454920	0.182581
H	-1.566064	-0.095620	-2.371138
H	-1.846713	1.355007	-3.321360
H	-3.097110	0.768841	-2.234656
H	0.274011	2.480626	-2.344348
H	0.607949	0.999188	-1.469602
H	0.500263	2.539966	-0.606474
H	-3.806451	0.573433	0.363273
H	0.491544	0.294008	0.648009
H	0.840781	-1.658959	2.903365
H	0.575896	-3.313203	2.344288
H	-0.801592	-2.242760	2.588610
H	-5.269710	4.159670	2.134972
H	5.375210	-4.082990	-0.906624
H	4.432125	0.813708	-0.904172
H	-7.716129	2.486667	1.363962
H	-6.881643	2.431423	2.920620
H	-7.719887	3.898025	2.420120
H	-5.245226	4.860630	-0.243789
H	-6.758593	5.327813	0.520850
H	-6.720289	3.926051	-0.547959
H	6.632055	-0.064682	-1.676572

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	1.728969
S1	C15	1.749070
F2	C25	1.336161
O3	C11	1.216517
O4	C20	1.433772
O4	C17	1.339023
O5	C17	1.209523
N6	H36	1.008578
N6	C10	1.437345
N6	C17	1.350103
N7	H37	1.007886
N7	C12	1.441358
N7	C11	1.347659
N8	C19	1.374363
N8	C15	1.280491
C9	C10	1.548695
C9	C13	1.522884
C9	H28	1.093564
C9	C14	1.524873
C10	H27	1.095630
C10	C11	1.526626
C12	H29	1.093838
C12	C16	1.530180
C12	C15	1.501734
C13	H31	1.090519
C13	H32	1.089812
C13	H30	1.091557
C14	H34	1.090734
C14	H33	1.090400
C14	H35	1.092701
C16	H40	1.088339
C16	H39	1.090362
C16	H38	1.089634
C18	C19	1.402590
C18	C21	1.388799
C19	C22	1.392743
C20	C23	1.516020
C20	H41	1.093155
C20	C24	1.518335
C21	H42	1.081305
C21	C25	1.377050
C22	H43	1.081286
C22	C26	1.379374
C23	H46	1.090116
C23	H44	1.090913
C23	H45	1.089934
C24	H47	1.088510
C24	H48	1.090733
C24	H49	1.091086
C25	C26	1.392809
C26	H50	1.081241

Total SCF energy

	Value	Units
Total Energy	-1588.55189621	Eh
Nuclear Repulsion	2473.72475878	Eh
Electronic Energy	-4062.27665499	Eh
One Electron Energy	-7090.70783369	Eh
Two Electron Energy	3028.43117870	Eh
Potential Energy	-3171.41213834	Eh
Kinetic Energy	1582.86024213	Eh
Virial Ratio	2.00359580
Dispersion correction	-0.024476377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.65156	47.22551	0.57394
y	28.62623	-29.02450	-0.39827
z	2.98457	-2.91582	0.06875
μ [Debye]			1.78426

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.55189621	Eh
Final Single Point Energy	-1588.57637258
Nuclear Repulsion	2473.72475878	Eh
Dispersion correction	-0.024476377	Eh

Report data

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