benthiavalicarb_CONF272_gas

Title:	benthiavalicarb_CONF272_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399482
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_CONF272_gas
S	2.579635	-2.448536	-1.963792
F	7.005058	-1.683462	0.548232
O	-0.901882	0.455970	-1.642798
O	-4.074182	3.265474	-0.275839
O	-4.526743	1.525435	1.090701
N	-2.498915	1.764928	0.085643
N	-1.082961	-1.499639	-0.524808
N	1.557407	-1.680141	0.274505
C	-0.975957	0.656353	1.706773
C	-1.956533	0.508213	0.519152
C	-1.264049	-0.160614	-0.663940
C	-0.183076	-2.226105	-1.379875
C	-1.702811	1.193589	2.934226
C	0.226656	1.526806	1.360576
C	1.239195	-2.063721	-0.903688
C	-0.567373	-3.702191	-1.433061
C	-3.773518	2.129126	0.363749
C	3.664529	-2.045503	-0.679638
C	2.920241	-1.651841	0.443098
C	-5.368120	3.840721	-0.050459
C	5.053188	-2.066385	-0.671590
C	3.585409	-1.269901	1.605792
C	-5.654043	4.719507	-1.252055
C	-5.380992	4.620185	1.252791
C	5.669253	-1.680528	0.498136
C	4.964358	-1.285659	1.632306
H	-2.788725	-0.122237	0.847187
H	-0.602122	-0.346052	1.944471
H	-0.266548	-1.798551	-2.380969
H	-2.587661	0.606093	3.179048
H	-2.024765	2.224140	2.783017
H	-1.040727	1.182362	3.800795
H	-0.083462	2.534032	1.077640
H	0.821942	1.112126	0.548293
H	0.881783	1.622387	2.227343
H	-2.013350	2.237757	-0.661282
H	-1.262783	-1.903018	0.380731
H	0.095885	-4.255308	-2.096476
H	-1.586175	-3.812012	-1.801575
H	-0.501270	-4.162073	-0.445723
H	-6.110683	3.040324	0.000430
H	5.636194	-2.365238	-1.531729
H	3.014722	-0.962395	2.471258
H	-5.639301	4.145015	-2.178051
H	-6.640768	5.171993	-1.154820
H	-4.923977	5.525498	-1.338227
H	-6.357670	5.082582	1.400230
H	-4.633411	5.414869	1.240488
H	-5.190459	3.972502	2.106942
H	5.507198	-0.992242	2.520277

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	1.751766
S1	C18	1.728723
F2	C25	1.336747
O3	C11	1.212231
O4	C20	1.433869
O4	C17	1.338192
O5	C17	1.208408
N6	C10	1.435772
N6	C17	1.354473
N6	H36	1.008582
N7	C11	1.358359
N7	H37	1.007498
N7	C12	1.438293
N8	C19	1.373514
N8	C15	1.279270
C9	H28	1.095933
C9	C14	1.524408
C9	C10	1.547229
C9	C13	1.524329
C10	H27	1.094357
C10	C11	1.525310
C12	C15	1.508634
C12	H29	1.091769
C12	C16	1.526218
C13	H31	1.090208
C13	H30	1.089977
C13	H32	1.090607
C14	H34	1.089095
C14	H33	1.091206
C14	H35	1.090693
C16	H38	1.089022
C16	H40	1.091191
C16	H39	1.088954
C18	C21	1.388839
C18	C19	1.403378
C19	C22	1.392905
C20	C24	1.518615
C20	H41	1.092989
C20	C23	1.515866
C21	C25	1.377200
C21	H42	1.081225
C22	H43	1.081330
C22	C26	1.379294
C23	H46	1.090891
C23	H45	1.089874
C23	H44	1.089829
C24	H48	1.091124
C24	H49	1.088747
C24	H47	1.090619
C25	C26	1.392530
C26	H50	1.081324

Total SCF energy

	Value	Units
Total Energy	-1588.54977135	Eh
Nuclear Repulsion	2524.26668328	Eh
Electronic Energy	-4112.81645463	Eh
One Electron Energy	-7192.13650092	Eh
Two Electron Energy	3079.32004628	Eh
Potential Energy	-3171.41742216	Eh
Kinetic Energy	1582.86765080	Eh
Virial Ratio	2.00358976
Dispersion correction	-0.025756541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.80132	42.98723	0.18592
y	24.01689	-24.78792	-0.77103
z	11.19943	-11.15460	0.04482
μ [Debye]			2.01918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54977135	Eh
Final Single Point Energy	-1588.57552789
Nuclear Repulsion	2524.26668328	Eh
Dispersion correction	-0.025756541	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License