benthiavalicarb_CONF33_gas

Title:	benthiavalicarb_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399469
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_CONF33_gas
S	0.899480	-0.741807	-1.104063
F	5.543959	1.470117	-0.966161
O	-2.111715	-2.088481	-1.837718
O	-0.913255	2.463290	-0.253736
O	-1.717291	1.043906	1.298770
N	-2.441450	0.994646	-0.862638
N	-1.667043	-1.695564	0.346643
N	1.762840	-1.926432	1.022919
C	-4.330432	-0.255355	0.250143
C	-3.232608	-0.226743	-0.822199
C	-2.296200	-1.442890	-0.827045
C	-0.547509	-2.606762	0.444588
C	-5.130723	-1.548026	0.117863
C	-5.241188	0.958917	0.115435
C	0.741958	-1.847142	0.257270
C	-0.571024	-3.360563	1.764584
C	-1.688491	1.463876	0.160548
C	2.492770	-0.361644	-0.559859
C	2.778063	-1.104500	0.596544
C	0.019223	3.029406	0.685179
C	3.417098	0.517016	-1.112892
C	4.018096	-0.960929	1.214354
C	-0.662052	4.090744	1.528206
C	1.163935	3.583764	-0.137233
C	4.628805	0.630676	-0.468271
C	4.945519	-0.090095	0.680233
H	-3.738443	-0.267171	-1.789520
H	-3.881466	-0.231314	1.244486
H	-0.642414	-3.317686	-0.379770
H	-5.593482	-1.631480	-0.867858
H	-5.929413	-1.577058	0.859293
H	-4.514929	-2.434600	0.271839
H	-5.726522	0.982445	-0.863216
H	-4.700866	1.895634	0.243840
H	-6.028075	0.928588	0.869704
H	-2.218371	1.350059	-1.777026
H	-1.752036	-1.004445	1.081367
H	-1.499131	-3.924474	1.842794
H	-0.502971	-2.681254	2.613893
H	0.264987	-4.053011	1.831179
H	0.392546	2.232639	1.332748
H	3.212547	1.086716	-2.009207
H	4.241187	-1.533788	2.103783
H	-1.472344	3.670495	2.121846
H	0.057069	4.533475	2.218117
H	-1.062520	4.891314	0.904433
H	1.642931	2.801542	-0.725323
H	1.920422	4.007755	0.522752
H	0.828132	4.371848	-0.812670
H	5.915951	0.038687	1.139483

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	1.726052
S1	C15	1.760627
F2	C25	1.337932
O3	C11	1.213376
O4	C17	1.330958
O4	C20	1.439293
O5	C17	1.213571
N6	C10	1.455801
N6	H36	1.006076
N6	C17	1.354265
N7	H37	1.012269
N7	C11	1.355443
N7	C12	1.446800
N8	C15	1.278556
N8	C19	1.374062
C9	C10	1.534912
C9	C13	1.526094
C9	H28	1.091268
C9	C14	1.523837
C10	H27	1.092343
C10	C11	1.534893
C12	H29	1.092697
C12	C15	1.508256
C12	C16	1.520249
C13	H32	1.090378
C13	H30	1.092134
C13	H31	1.090168
C14	H34	1.088979
C14	H33	1.092639
C14	H35	1.090428
C16	H40	1.087581
C16	H39	1.089687
C16	H38	1.088804
C18	C19	1.403743
C18	C21	1.390062
C19	C22	1.392833
C20	H41	1.092499
C20	C24	1.514609
C20	C23	1.516993
C21	C25	1.377203
C21	H42	1.081564
C22	H43	1.081213
C22	C26	1.379765
C23	H44	1.088848
C23	H46	1.091045
C23	H45	1.090469
C24	H48	1.089780
C24	H49	1.090897
C24	H47	1.089568
C25	C26	1.392437
C26	H50	1.081311

Total SCF energy

	Value	Units
Total Energy	-1588.54703914	Eh
Nuclear Repulsion	2707.40459241	Eh
Electronic Energy	-4295.95163155	Eh
One Electron Energy	-7558.21610348	Eh
Two Electron Energy	3262.26447192	Eh
Potential Energy	-3171.41820246	Eh
Kinetic Energy	1582.87116332	Eh
Virial Ratio	2.00358581
Dispersion correction	-0.028819421	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.15620	33.83424	-0.32196
y	7.83970	-7.00782	0.83188
z	12.18692	-11.74886	0.43806
μ [Debye]			2.52596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54703914	Eh
Final Single Point Energy	-1588.57585856
Nuclear Repulsion	2707.40459241	Eh
Dispersion correction	-0.028819421	Eh

Report data

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