benthiavalicarb_CONF3_gas

Title:	benthiavalicarb_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399479
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_CONF3_gas
S	0.949575	-0.369376	-0.701939
F	5.822865	1.220027	-1.140960
O	-2.155992	-2.282154	-1.679755
O	-1.466120	2.773668	-0.121423
O	-1.961691	1.136572	1.344015
N	-2.525683	0.986730	-0.859054
N	-1.502448	-1.527503	0.354252
N	2.021387	-2.197486	0.775036
C	-4.385089	-0.392684	0.133972
C	-3.218863	-0.292653	-0.864838
C	-2.241731	-1.473978	-0.780833
C	-0.431118	-2.472642	0.550982
C	-5.080893	-1.742960	-0.016932
C	-5.375260	0.744873	-0.087196
C	0.896428	-1.799343	0.316440
C	-0.494956	-3.121736	1.926444
C	-1.978484	1.592044	0.217824
C	2.661041	-0.328435	-0.483853
C	3.049122	-1.393490	0.345215
C	-0.769491	3.528193	0.887506
C	3.582923	0.575771	-0.997354
C	4.395466	-1.554720	0.665454
C	-0.825058	4.975474	0.443268
C	0.652633	3.022303	1.040123
C	4.902471	0.376300	-0.659297
C	5.323447	-0.666480	0.161776
H	-3.653118	-0.374062	-1.863585
H	-4.000420	-0.318601	1.152813
H	-0.544432	-3.243211	-0.216283
H	-5.448752	-1.892040	-1.034068
H	-5.937323	-1.801536	0.654930
H	-4.425534	-2.580444	0.221799
H	-6.208155	0.664125	0.611684
H	-5.791968	0.714513	-1.096865
H	-4.923655	1.725153	0.059089
H	-2.403682	1.444376	-1.745597
H	-1.621442	-0.791266	1.041017
H	0.327590	-3.820809	2.058636
H	-1.434640	-3.661142	2.035013
H	-0.429988	-2.376696	2.719767
H	-1.297678	3.418320	1.837256
H	3.294666	1.396585	-1.639619
H	4.698491	-2.373389	1.303415
H	-0.311145	5.121655	-0.507402
H	-1.852724	5.320978	0.335255
H	-0.337646	5.606936	1.185705
H	1.178255	3.619639	1.785651
H	1.201863	3.103246	0.101039
H	0.681216	1.985169	1.368789
H	6.374568	-0.770401	0.393259

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	1.725791
S1	C15	1.756339
F2	C25	1.338282
O3	C11	1.211842
O4	C20	1.439631
O4	C17	1.331856
O5	C17	1.214925
N6	C10	1.455113
N6	C17	1.351110
N6	H36	1.005128
N7	H37	1.013830
N7	C11	1.355663
N7	C12	1.442130
N8	C19	1.373825
N8	C15	1.278421
C9	C10	1.538737
C9	C13	1.526486
C9	H28	1.091556
C9	C14	1.524267
C10	H27	1.092108
C10	C11	1.535374
C12	C15	1.506891
C12	H29	1.093303
C12	C16	1.522266
C13	H32	1.089893
C13	H30	1.091838
C13	H31	1.090093
C14	H35	1.089172
C14	H34	1.092703
C14	H33	1.090260
C16	H38	1.087548
C16	H40	1.090260
C16	H39	1.088922
C18	C21	1.389654
C18	C19	1.404387
C19	C22	1.393266
C20	C24	1.517120
C20	C23	1.514945
C20	H41	1.092281
C21	C25	1.376691
C21	H42	1.081357
C22	H43	1.081220
C22	C26	1.379786
C23	H45	1.089558
C23	H46	1.089737
C23	H44	1.090527
C24	H49	1.088341
C24	H47	1.090367
C24	H48	1.090910
C25	C26	1.392398
C26	H50	1.081314

Total SCF energy

	Value	Units
Total Energy	-1588.54891790	Eh
Nuclear Repulsion	2668.08183133	Eh
Electronic Energy	-4256.63074923	Eh
One Electron Energy	-7479.55955812	Eh
Two Electron Energy	3222.92880890	Eh
Potential Energy	-3171.41740394	Eh
Kinetic Energy	1582.86848604	Eh
Virial Ratio	2.00358869
Dispersion correction	-0.027921610	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.26225	35.70989	-0.55236
y	8.14670	-6.95971	1.18699
z	11.35255	-10.91191	0.44064
μ [Debye]			3.51119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.5489179	Eh
Final Single Point Energy	-1588.57683951
Nuclear Repulsion	2668.08183133	Eh
Dispersion correction	-0.027921610	Eh

Report data

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