benthiavalicarb_CONF177_gas

Title:	benthiavalicarb_CONF177_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399503
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_CONF177_gas
S	2.497469	-2.502517	1.045634
F	6.973954	-1.456153	-1.268060
O	-2.885283	-1.723338	0.867391
O	-3.102237	3.071829	0.989496
O	-1.581064	2.315240	-0.495674
N	-3.485603	1.157789	-0.051260
N	-0.996025	-0.768048	0.083547
N	1.660559	-0.562145	-0.428535
C	-4.338970	-0.707983	-1.417914
C	-3.116464	-0.015669	-0.816336
C	-2.331242	-0.941240	0.118903
C	-0.121873	-1.444679	1.008333
C	-3.905850	-1.917629	-2.241289
C	-5.144761	0.256902	-2.280320
C	1.269870	-1.405482	0.450176
C	-0.151708	-0.814387	2.404517
C	-2.624947	2.194347	0.103331
C	3.640616	-1.731792	0.002339
C	2.995838	-0.710839	-0.712278
C	-2.286775	4.210180	1.310789
C	4.991170	-2.008083	-0.166965
C	3.722947	0.056004	-1.619144
C	-1.203272	3.822716	2.301454
C	-3.227379	5.260212	1.866525
C	5.671761	-1.226182	-1.073714
C	5.065441	-0.203412	-1.798380
H	-2.477820	0.323222	-1.636150
H	-4.968539	-1.066108	-0.596668
H	-0.447398	-2.485634	1.088649
H	-4.771607	-2.396346	-2.699172
H	-3.402906	-2.670649	-1.636679
H	-3.231734	-1.622812	-3.049119
H	-5.495883	1.123866	-1.722163
H	-6.019567	-0.244336	-2.695616
H	-4.548952	0.625055	-3.118501
H	-4.241682	1.066286	0.608608
H	-0.592765	-0.032045	-0.479641
H	-1.161139	-0.864054	2.808079
H	0.160337	0.228861	2.356086
H	0.513046	-1.339832	3.090600
H	-1.822694	4.584040	0.394942
H	5.497882	-2.792443	0.378289
H	3.228753	0.844633	-2.169399
H	-0.526584	3.077972	1.884992
H	-0.607655	4.698423	2.561316
H	-1.636834	3.429037	3.221985
H	-4.004316	5.519095	1.147827
H	-2.671033	6.168281	2.098199
H	-3.707709	4.919244	2.784519
H	5.655736	0.376440	-2.494355

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	1.728950
S1	C15	1.750730
F2	C25	1.336549
O3	C11	1.216089
O4	C17	1.335316
O4	C20	1.436680
O5	C17	1.209592
N6	H36	1.007697
N6	C17	1.356127
N6	C10	1.448658
N7	H37	1.010693
N7	C12	1.441250
N7	C11	1.346867
N8	C19	1.373168
N8	C15	1.279058
C9	C10	1.528305
C9	H28	1.095014
C9	C13	1.526035
C9	C14	1.524482
C10	H27	1.093073
C10	C11	1.532295
C12	C16	1.532151
C12	H29	1.093620
C12	C15	1.500008
C13	H32	1.092675
C13	H31	1.088827
C13	H30	1.090120
C14	H35	1.092279
C14	H34	1.090411
C14	H33	1.089244
C16	H40	1.090275
C16	H38	1.088246
C16	H39	1.089993
C18	C21	1.388883
C18	C19	1.403125
C19	C22	1.392531
C20	C24	1.515304
C20	H41	1.092666
C20	C23	1.518395
C21	H42	1.081332
C21	C25	1.377232
C22	C26	1.379026
C22	H43	1.081177
C23	H44	1.089032
C23	H45	1.090482
C23	H46	1.091025
C24	H47	1.089577
C24	H48	1.089855
C24	H49	1.090729
C25	C26	1.392416
C26	H50	1.081230

Total SCF energy

	Value	Units
Total Energy	-1588.55120249	Eh
Nuclear Repulsion	2531.95829646	Eh
Electronic Energy	-4120.50949896	Eh
One Electron Energy	-7207.50042712	Eh
Two Electron Energy	3086.99092817	Eh
Potential Energy	-3171.42454289	Eh
Kinetic Energy	1582.87334039	Eh
Virial Ratio	2.00358706
Dispersion correction	-0.024686039	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.23074	45.13229	-0.09844
y	21.50129	-20.89073	0.61056
z	3.32460	-3.03527	0.28933
μ [Debye]			1.73548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.55120249	Eh
Final Single Point Energy	-1588.57588853
Nuclear Repulsion	2531.95829646	Eh
Dispersion correction	-0.024686039	Eh

Report data

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