benthiavalicarb_CONF16_gas

Title:	benthiavalicarb_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399507
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_CONF16_gas
S	0.948772	-1.146269	-1.407442
F	5.124111	1.816550	-0.863446
O	-2.132222	-1.929926	-1.933383
O	-0.650213	2.336743	-0.308540
O	-1.270035	0.810497	1.228644
N	-2.329097	0.988899	-0.782820
N	-1.748642	-1.899349	0.296449
N	1.459933	-1.743482	1.053273
C	-4.157663	-0.164106	0.506076
C	-3.191096	-0.179219	-0.685379
C	-2.322624	-1.436381	-0.840722
C	-0.618023	-2.808564	0.257488
C	-5.075473	-1.381251	0.432297
C	-4.972369	1.124277	0.516839
C	0.632491	-1.980685	0.106714
C	-0.582459	-3.668293	1.509051
C	-1.397710	1.331495	0.141363
C	2.324703	-0.410748	-0.666662
C	2.430026	-0.855612	0.660840
C	0.462516	2.775068	0.493193
C	3.233735	0.489224	-1.210993
C	3.459775	-0.374186	1.466163
C	-0.005930	3.639887	1.649633
C	1.375131	3.532058	-0.449281
C	4.234622	0.940689	-0.380115
C	4.361770	0.530522	0.944725
H	-3.804656	-0.153345	-1.589040
H	-3.599722	-0.210745	1.443690
H	-0.739796	-3.443909	-0.620842
H	-5.665368	-1.378510	-0.487102
H	-5.774497	-1.382206	1.268964
H	-4.522263	-2.319840	0.470991
H	-5.676411	1.121320	1.349456
H	-5.553525	1.232476	-0.402198
H	-4.344460	2.007572	0.621696
H	-2.224621	1.396349	-1.696410
H	-1.764470	-1.276228	1.092869
H	0.258822	-4.358217	1.481178
H	-1.502637	-4.246349	1.579205
H	-0.479044	-3.061536	2.407449
H	0.986730	1.894981	0.877124
H	3.170297	0.829260	-2.235727
H	3.537885	-0.710929	2.490710
H	-0.557162	4.509231	1.287601
H	-0.636607	3.085646	2.341146
H	0.857939	4.003418	2.207312
H	0.893337	4.432787	-0.832586
H	1.674869	2.914193	-1.294708
H	2.281121	3.832355	0.076626
H	5.169143	0.921982	1.548350

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	1.727117
S1	C15	1.757542
F2	C25	1.338631
O3	C11	1.213980
O4	C17	1.331048
O4	C20	1.439816
O5	C17	1.212402
N6	C10	1.455004
N6	H36	1.005772
N6	C17	1.356086
N7	C12	1.451375
N7	C11	1.355342
N7	H37	1.011343
N8	C19	1.372369
N8	C15	1.279414
C9	C10	1.534290
C9	C14	1.524399
C9	C13	1.526191
C9	H28	1.092059
C10	H27	1.092579
C10	C11	1.535849
C12	C16	1.518818
C12	H29	1.090851
C12	C15	1.507283
C13	H31	1.090251
C13	H32	1.090178
C13	H30	1.092373
C14	H35	1.088795
C14	H33	1.090383
C14	H34	1.092739
C16	H40	1.089021
C16	H38	1.088359
C16	H39	1.088943
C18	C19	1.404015
C18	C21	1.390174
C19	C22	1.393090
C20	H41	1.093964
C20	C23	1.518126
C20	C24	1.514648
C21	H42	1.081540
C21	C25	1.376936
C22	C26	1.379851
C22	H43	1.081293
C23	H44	1.091184
C23	H46	1.090610
C23	H45	1.087716
C24	H49	1.089759
C24	H48	1.089196
C24	H47	1.091037
C25	C26	1.392697
C26	H50	1.081414

Total SCF energy

	Value	Units
Total Energy	-1588.54539269	Eh
Nuclear Repulsion	2756.83673595	Eh
Electronic Energy	-4345.38212864	Eh
One Electron Energy	-7657.30838225	Eh
Two Electron Energy	3311.92625360	Eh
Potential Energy	-3171.41752601	Eh
Kinetic Energy	1582.87213332	Eh
Virial Ratio	2.00358416
Dispersion correction	-0.030959036	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.15085	30.79592	-0.35493
y	7.22481	-6.57863	0.64619
z	13.54810	-13.10037	0.44773
μ [Debye]			2.19243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54539269	Eh
Final Single Point Energy	-1588.57635173
Nuclear Repulsion	2756.83673595	Eh
Dispersion correction	-0.030959036	Eh

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