benthiavalicarb_CONF480_gas

Title:	benthiavalicarb_CONF480_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399452
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_CONF480_gas
S	2.483244	-2.791410	-0.478902
F	6.704815	0.130868	-0.134973
O	-2.956848	-2.471874	-1.044852
O	-1.881012	2.782610	0.901567
O	-2.221897	2.319938	-1.283377
N	-2.763633	0.836481	0.359014
N	-1.259281	-1.347566	-0.074118
N	1.301026	-0.574128	0.086184
C	-4.809001	-0.484849	-0.098907
C	-3.354774	-0.173073	-0.483362
C	-2.512461	-1.452157	-0.555989
C	-0.302419	-2.414598	-0.204490
C	-5.689029	0.745868	-0.279068
C	-4.934966	-1.048255	1.313549
C	1.070603	-1.807367	-0.171185
C	-0.466750	-3.474514	0.886599
C	-2.284880	2.016650	-0.118905
C	3.468426	-1.390948	-0.240461
C	2.645832	-0.293770	0.054684
C	-1.216424	4.016119	0.591964
C	4.850790	-1.276778	-0.312606
C	3.222560	0.953858	0.279608
C	0.241016	3.754370	0.254315
C	-1.375640	4.900256	1.812286
C	5.378960	-0.026314	-0.079494
C	4.593657	1.085942	0.212641
H	-3.354577	0.231076	-1.499985
H	-5.144514	-1.255461	-0.795763
H	-0.444250	-2.899150	-1.176731
H	-6.735638	0.498990	-0.097315
H	-5.615076	1.149102	-1.289915
H	-5.417111	1.543413	0.414639
H	-4.334602	-1.947648	1.453148
H	-5.970473	-1.317357	1.523245
H	-4.646434	-0.320652	2.077070
H	-2.834799	0.732876	1.358341
H	-0.912117	-0.450677	0.229498
H	-1.468567	-3.896006	0.834972
H	-0.316269	-3.037818	1.873612
H	0.245782	-4.290375	0.760394
H	-1.708634	4.481433	-0.265656
H	5.493542	-2.115803	-0.541225
H	2.591633	1.803815	0.500540
H	0.342137	3.109740	-0.618096
H	0.745827	4.694724	0.030289
H	0.755676	3.290194	1.098201
H	-0.908196	4.453595	2.691137
H	-2.426147	5.082407	2.038229
H	-0.900484	5.865060	1.635561
H	5.068928	2.042334	0.381853

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	1.748881
S1	C18	1.728795
F2	C25	1.336292
O3	C11	1.215027
O4	C20	1.434948
O4	C17	1.338345
O5	C17	1.204967
N6	C17	1.360298
N6	H36	1.007201
N6	C10	1.441612
N7	H37	1.008521
N7	C11	1.346699
N7	C12	1.439145
N8	C15	1.280708
N8	C19	1.374080
C9	C10	1.536160
C9	H28	1.091797
C9	C14	1.525885
C9	C13	1.523670
C10	H27	1.094010
C10	C11	1.533239
C12	C15	1.501675
C12	H29	1.095518
C12	C16	1.530001
C13	H30	1.090584
C13	H32	1.091443
C13	H31	1.090815
C14	H35	1.093445
C14	H34	1.090258
C14	H33	1.090336
C16	H40	1.090531
C16	H39	1.089744
C16	H38	1.088098
C18	C21	1.388946
C18	C19	1.402701
C19	C22	1.392760
C20	C24	1.515333
C20	H41	1.092840
C20	C23	1.518766
C21	C25	1.377304
C21	H42	1.081369
C22	H43	1.081345
C22	C26	1.379071
C23	H45	1.090545
C23	H44	1.089438
C23	H46	1.092006
C24	H48	1.089860
C24	H49	1.089886
C24	H47	1.091050
C25	C26	1.392536
C26	H50	1.081296

Total SCF energy

	Value	Units
Total Energy	-1588.55115897	Eh
Nuclear Repulsion	2568.04118101	Eh
Electronic Energy	-4156.59233998	Eh
One Electron Energy	-7279.18140865	Eh
Two Electron Energy	3122.58906867	Eh
Potential Energy	-3171.41826989	Eh
Kinetic Energy	1582.86711092	Eh
Virial Ratio	2.00359098
Dispersion correction	-0.025585105	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.95561	42.39394	0.43833
y	16.30075	-15.86817	0.43257
z	11.30200	-10.02159	1.28041
μ [Debye]			3.61142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.55115897	Eh
Final Single Point Energy	-1588.57674407
Nuclear Repulsion	2568.04118101	Eh
Dispersion correction	-0.025585105	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License