benthiavalicarb_CONF583_gas

Title:	benthiavalicarb_CONF583_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399439
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_CONF583_gas
S	1.986653	-1.009160	-1.450454
F	7.096385	-0.784944	-0.854736
O	-1.187579	-0.118105	-1.410024
O	-4.580025	2.633675	-0.406195
O	-4.316936	1.640621	1.604207
N	-2.666293	1.628379	0.038297
N	-0.798187	-1.427179	0.384477
N	2.196256	-2.859325	0.337776
C	-0.617263	1.505711	1.442569
C	-1.781583	0.754432	0.755351
C	-1.239184	-0.295273	-0.209288
C	-0.144181	-2.497037	-0.342480
C	-1.146979	2.442972	2.521691
C	0.254635	2.262190	0.447142
C	1.340024	-2.246347	-0.390382
C	-0.467442	-3.842287	0.285900
C	-3.898554	1.939050	0.510624
C	3.563602	-1.371227	-0.843742
C	3.468343	-2.394611	0.112390
C	-5.893879	3.095169	-0.060713
C	4.785049	-0.804757	-1.190116
C	4.621984	-2.857436	0.742120
C	-6.623328	3.313173	-1.371315
C	-5.809305	4.362792	0.770644
C	5.899551	-1.296056	-0.548060
C	5.840744	-2.305057	0.410392
H	-2.365167	0.255446	1.534687
H	0.006738	0.748478	1.932594
H	-0.537146	-2.471792	-1.360450
H	-0.318562	2.892478	3.070561
H	-1.785772	1.926105	3.237801
H	-1.729984	3.255048	2.086585
H	-0.327094	3.012964	-0.089924
H	0.722087	1.608152	-0.288749
H	1.054800	2.786408	0.970599
H	-2.468257	1.779829	-0.938948
H	-0.798047	-1.486846	1.389882
H	-0.000184	-4.649096	-0.275008
H	-1.545102	-3.999535	0.283281
H	-0.101580	-3.907000	1.310091
H	-6.403712	2.319223	0.515860
H	4.872937	-0.018896	-1.927725
H	4.549336	-3.644563	1.479835
H	-6.138997	4.083232	-1.973305
H	-6.668162	2.396761	-1.959328
H	-7.646079	3.635507	-1.176467
H	-5.300859	4.186276	1.717060
H	-6.812296	4.725494	0.998335
H	-5.283375	5.151562	0.230501
H	6.753148	-2.644919	0.880677

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	1.727993
S1	C15	1.752859
F2	C25	1.337048
O3	C11	1.214833
O4	C20	1.434764
O4	C17	1.336961
O5	C17	1.208316
N6	C17	1.355757
N6	H36	1.008545
N6	C10	1.435500
N7	C11	1.352127
N7	H37	1.007174
N7	C12	1.449409
N8	C15	1.280269
N8	C19	1.372940
C9	H28	1.096770
C9	C14	1.524251
C9	C10	1.546716
C9	C13	1.524323
C10	H27	1.094039
C10	C11	1.525321
C12	H29	1.091477
C12	C16	1.519558
C12	C15	1.505990
C13	H32	1.090266
C13	H31	1.089964
C13	H30	1.090683
C14	H34	1.089868
C14	H35	1.090448
C14	H33	1.091105
C16	H38	1.088066
C16	H40	1.089500
C16	H39	1.089075
C18	C21	1.390250
C18	C19	1.403773
C19	C22	1.393433
C20	H41	1.092913
C20	C23	1.515684
C20	C24	1.518280
C21	H42	1.081374
C21	C25	1.376853
C22	C26	1.378601
C22	H43	1.081235
C23	H44	1.090853
C23	H46	1.089901
C23	H45	1.089762
C24	H49	1.091107
C24	H47	1.088751
C24	H48	1.090590
C25	C26	1.392900
C26	H50	1.081275

Total SCF energy

	Value	Units
Total Energy	-1588.55005313	Eh
Nuclear Repulsion	2517.34262458	Eh
Electronic Energy	-4105.89267771	Eh
One Electron Energy	-7178.17256481	Eh
Two Electron Energy	3072.27988710	Eh
Potential Energy	-3171.41865946	Eh
Kinetic Energy	1582.86860633	Eh
Virial Ratio	2.00358934
Dispersion correction	-0.024839635	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.07231	42.99646	-0.07585
y	21.31383	-21.59270	-0.27887
z	12.17087	-11.86088	0.30998
μ [Debye]			1.07723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.55005313	Eh
Final Single Point Energy	-1588.57489277
Nuclear Repulsion	2517.34262458	Eh
Dispersion correction	-0.024839635	Eh

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