benthiavalicarb_CONF487_gas

Title:	benthiavalicarb_CONF487_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399450
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_CONF487_gas
S	2.872470	-2.820427	1.099368
F	7.290182	-2.754161	-1.532770
O	-2.252468	-0.803565	1.168211
O	-4.856574	2.714109	0.941084
O	-3.004796	3.590186	-0.007558
N	-3.387409	1.345335	0.026384
N	-0.202643	-0.306373	0.376859
N	2.287080	-0.860920	-0.467045
C	-2.125967	0.483027	-1.933593
C	-2.093531	0.958183	-0.463915
C	-1.536702	-0.132242	0.450035
C	0.479021	-1.326920	1.134203
C	-2.609916	1.604579	-2.844938
C	-2.973360	-0.770130	-2.121933
C	1.819125	-1.560224	0.498257
C	0.636149	-0.950792	2.609893
C	-3.685041	2.640149	0.299950
C	4.052139	-2.343989	-0.070454
C	3.549753	-1.272258	-0.822731
C	-5.317768	4.008987	1.350961
C	5.318090	-2.870271	-0.291954
C	4.332466	-0.717811	-1.832627
C	-4.616582	4.443717	2.625917
C	-6.817261	3.883937	1.534153
C	6.061591	-2.286673	-1.293510
C	5.592417	-1.228114	-2.067229
H	-1.441314	1.834742	-0.410968
H	-1.093465	0.241979	-2.212505
H	-0.101772	-2.253406	1.074819
H	-2.540768	1.301853	-3.890458
H	-2.025294	2.515807	-2.718228
H	-3.652522	1.851542	-2.642761
H	-2.610758	-1.617272	-1.539293
H	-2.973507	-1.072227	-3.169730
H	-4.011369	-0.588055	-1.838183
H	-3.922185	0.627909	0.492661
H	0.358879	0.252923	-0.247065
H	1.123148	-1.748179	3.172004
H	-0.342914	-0.782281	3.052360
H	1.233104	-0.045161	2.714207
H	-5.104663	4.730236	0.557821
H	5.716511	-3.693354	0.285022
H	3.947530	0.105262	-2.418501
H	-3.542696	4.543707	2.477779
H	-4.996688	5.414217	2.946960
H	-4.794593	3.731198	3.432947
H	-7.306020	3.565107	0.613733
H	-7.237602	4.848376	1.819072
H	-7.063617	3.166902	2.318480
H	6.222632	-0.816099	-2.843159

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	1.748994
S1	C18	1.728322
F2	C25	1.336124
O3	C11	1.216048
O4	C17	1.337540
O4	C20	1.434367
O5	C17	1.208249
N6	C17	1.356454
N6	H36	1.009009
N6	C10	1.436802
N7	H37	1.008663
N7	C11	1.347364
N7	C12	1.442135
N8	C19	1.374793
N8	C15	1.280553
C9	C13	1.524019
C9	C14	1.524450
C9	C10	1.544920
C9	H28	1.096338
C10	H27	1.093867
C10	C11	1.527871
C12	C16	1.530955
C12	H29	1.095091
C12	C15	1.501578
C13	H31	1.090034
C13	H30	1.090659
C13	H32	1.090364
C14	H35	1.091388
C14	H34	1.090477
C14	H33	1.090229
C16	H40	1.089681
C16	H39	1.087537
C16	H38	1.090396
C18	C19	1.402469
C18	C21	1.388765
C19	C22	1.392818
C20	H41	1.093016
C20	C24	1.515809
C20	C23	1.518606
C21	H42	1.081252
C21	C25	1.377133
C22	H43	1.081144
C22	C26	1.379465
C23	H46	1.091178
C23	H44	1.088657
C23	H45	1.090605
C24	H48	1.089958
C24	H47	1.089822
C24	H49	1.090871
C25	C26	1.392592
C26	H50	1.081201

Total SCF energy

	Value	Units
Total Energy	-1588.55253272	Eh
Nuclear Repulsion	2462.23402482	Eh
Electronic Energy	-4050.78655755	Eh
One Electron Energy	-7067.76324647	Eh
Two Electron Energy	3016.97668892	Eh
Potential Energy	-3171.41211706	Eh
Kinetic Energy	1582.85958434	Eh
Virial Ratio	2.00359662
Dispersion correction	-0.023713434	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.57134	51.09098	0.51964
y	26.94126	-27.29700	-0.35574
z	2.32684	-2.28469	0.04215
μ [Debye]			1.60427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.55253272	Eh
Final Single Point Energy	-1588.57624616
Nuclear Repulsion	2462.23402482	Eh
Dispersion correction	-0.023713434	Eh

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