benthiavalicarb_CONF711_gas

Title:	benthiavalicarb_CONF711_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399410
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_CONF711_gas
S	1.401662	-0.525252	-0.614006
F	6.388983	0.216335	-1.641886
O	-2.055926	-2.453845	-1.084566
O	-2.635620	2.885273	0.994428
O	-1.653967	2.368344	-0.972671
N	-2.785131	0.811610	0.251358
N	-1.107804	-1.272479	0.597706
N	2.334113	-2.366283	0.941719
C	-4.265627	-0.613407	-1.136672
C	-2.829254	-0.211635	-0.767712
C	-1.974687	-1.436984	-0.430374
C	-0.133149	-2.263388	0.977658
C	-5.025572	0.573393	-1.716750
C	-5.023810	-1.232455	0.033731
C	1.242504	-1.831645	0.542930
C	-0.175975	-2.562437	2.470545
C	-2.301270	2.063851	-0.004216
C	3.113859	-0.741695	-0.553725
C	3.420685	-1.780644	0.340124
C	-2.148182	4.236886	0.953484
C	4.103679	-0.045793	-1.237742
C	4.752965	-2.132069	0.549480
C	-0.732040	4.299058	1.495372
C	-3.120380	5.060412	1.773303
C	5.405216	-0.426253	-1.001439
C	5.746599	-1.452529	-0.123674
H	-2.359550	0.215652	-1.659109
H	-4.173765	-1.375374	-1.912996
H	-0.380305	-3.171921	0.422180
H	-6.006436	0.261008	-2.076409
H	-4.492964	1.021197	-2.556765
H	-5.188691	1.356617	-0.973720
H	-4.511450	-2.104214	0.441299
H	-6.011766	-1.562143	-0.288635
H	-5.189768	-0.520056	0.847012
H	-3.430867	0.730227	1.021171
H	-1.131392	-0.396061	1.094634
H	-1.156490	-2.948592	2.745703
H	0.023168	-1.666754	3.060803
H	0.576877	-3.303140	2.730075
H	-2.156384	4.584457	-0.082298
H	3.877450	0.755159	-1.928103
H	4.992678	-2.933884	1.234120
H	-0.045349	3.707824	0.890961
H	-0.375163	5.329254	1.484973
H	-0.690028	3.942663	2.525748
H	-4.131622	5.000156	1.371361
H	-2.819523	6.107750	1.761607
H	-3.143653	4.731601	2.813188
H	6.787940	-1.706844	0.018450

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	1.726876
S1	C15	1.752283
F2	C25	1.338241
O3	C11	1.211847
O4	C20	1.437404
O4	C17	1.335595
O5	C17	1.204003
N6	H36	1.008073
N6	C17	1.366582
N6	C10	1.444812
N7	H37	1.007771
N7	C12	1.440908
N7	C11	1.354805
N8	C15	1.279250
N8	C19	1.373145
C9	C10	1.536463
C9	H28	1.091655
C9	C13	1.523975
C9	C14	1.525747
C10	C11	1.531523
C10	H27	1.094433
C12	C16	1.523147
C12	C15	1.505926
C12	H29	1.093194
C13	H30	1.090428
C13	H31	1.090791
C13	H32	1.091852
C14	H33	1.090224
C14	H35	1.093837
C14	H34	1.090262
C16	H38	1.089145
C16	H39	1.091014
C16	H40	1.087558
C18	C21	1.389929
C18	C19	1.404465
C19	C22	1.393664
C20	C24	1.515080
C20	H41	1.092574
C20	C23	1.517553
C21	C25	1.376440
C21	H42	1.081343
C22	C26	1.379210
C22	H43	1.081250
C23	H46	1.091081
C23	H45	1.090309
C23	H44	1.089227
C24	H48	1.089756
C24	H47	1.089862
C24	H49	1.090880
C25	C26	1.392931
C26	H50	1.081326

Total SCF energy

	Value	Units
Total Energy	-1588.54985709	Eh
Nuclear Repulsion	2559.81454879	Eh
Electronic Energy	-4148.36440588	Eh
One Electron Energy	-7262.93575067	Eh
Two Electron Energy	3114.57134479	Eh
Potential Energy	-3171.41812901	Eh
Kinetic Energy	1582.86827193	Eh
Virial Ratio	2.00358942
Dispersion correction	-0.024741389	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.77886	43.71638	-1.06249
y	14.75110	-13.75716	0.99394
z	13.92610	-12.48205	1.44405
μ [Debye]			5.21042

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54985709	Eh
Final Single Point Energy	-1588.57459848
Nuclear Repulsion	2559.81454879	Eh
Dispersion correction	-0.024741389	Eh

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