benthiavalicarb_CONF2_gas

Title:	benthiavalicarb_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399496
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_CONF2_gas
S	0.943779	-0.407358	-0.739060
F	5.798125	1.262341	-1.064183
O	-2.197012	-2.294293	-1.689582
O	-1.412210	2.742752	-0.135914
O	-1.915966	1.114949	1.337216
N	-2.510882	0.973319	-0.858038
N	-1.513616	-1.557170	0.341243
N	2.001517	-2.185325	0.807640
C	-4.376240	-0.377093	0.164033
C	-3.225152	-0.294667	-0.853398
C	-2.263804	-1.490011	-0.785521
C	-0.440041	-2.504335	0.517531
C	-5.096796	-1.715040	0.022402
C	-5.350804	0.777200	-0.039447
C	0.883958	-1.816375	0.307912
C	-0.508496	-3.193084	1.873088
C	-1.939599	1.570437	0.211076
C	2.646812	-0.332404	-0.472067
C	3.027893	-1.372333	0.391459
C	-0.696221	3.490822	0.864814
C	3.567608	0.577770	-0.976520
C	4.366182	-1.500809	0.757106
C	-0.725290	4.935505	0.408816
C	0.717220	2.959399	1.015776
C	4.879279	0.410757	-0.593146
C	5.293227	-0.605625	0.263773
H	-3.676652	-0.368199	-1.845065
H	-3.974103	-0.310855	1.176630
H	-0.547394	-3.252671	-0.272353
H	-5.937426	-1.764284	0.714714
H	-4.449224	-2.564263	0.240214
H	-5.491457	-1.851664	-0.986452
H	-6.172951	0.709812	0.673485
H	-5.784935	0.754711	-1.041984
H	-4.880459	1.749741	0.099743
H	-2.396024	1.429142	-1.746600
H	-1.614345	-0.819331	1.029354
H	-1.446749	-3.738844	1.959683
H	-0.451534	-2.470861	2.687777
H	0.315989	-3.892473	1.990887
H	-1.222771	3.398163	1.817703
H	3.285003	1.379120	-1.645352
H	4.663849	-2.299625	1.422245
H	-0.211202	5.063165	-0.544712
H	-1.746569	5.299922	0.300068
H	-0.223614	5.564008	1.144235
H	1.263280	3.021742	0.073112
H	0.728158	1.924848	1.353713
H	1.257674	3.553716	1.753132
H	6.338076	-0.684048	0.531029

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	1.725464
S1	C15	1.756433
F2	C25	1.338413
O3	C11	1.211882
O4	C20	1.440037
O4	C17	1.331489
O5	C17	1.214998
N6	C10	1.455332
N6	C17	1.351266
N6	H36	1.005241
N7	H37	1.013928
N7	C11	1.355319
N7	C12	1.442485
N8	C19	1.373903
N8	C15	1.278589
C9	C10	1.538494
C9	C13	1.526225
C9	H28	1.091538
C9	C14	1.524327
C10	H27	1.092091
C10	C11	1.535462
C12	C15	1.506719
C12	H29	1.093366
C12	C16	1.522037
C13	H31	1.089941
C13	H32	1.091884
C13	H30	1.090128
C14	H35	1.089236
C14	H34	1.092729
C14	H33	1.090293
C16	H40	1.087565
C16	H39	1.090215
C16	H38	1.088885
C18	C21	1.389516
C18	C19	1.404405
C19	C22	1.393277
C20	C24	1.517569
C20	C23	1.515219
C20	H41	1.092629
C21	C25	1.376717
C21	H42	1.081371
C22	H43	1.081260
C22	C26	1.379907
C23	H45	1.089787
C23	H46	1.089741
C23	H44	1.090779
C24	H48	1.088401
C24	H49	1.090411
C24	H47	1.091184
C25	C26	1.392370
C26	H50	1.081335

Total SCF energy

	Value	Units
Total Energy	-1588.54875758	Eh
Nuclear Repulsion	2672.79019906	Eh
Electronic Energy	-4261.33895665	Eh
One Electron Energy	-7488.97250000	Eh
Two Electron Energy	3227.63354335	Eh
Potential Energy	-3171.41471508	Eh
Kinetic Energy	1582.86595749	Eh
Virial Ratio	2.00359020
Dispersion correction	-0.028097166	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.87566	35.35911	-0.51655
y	7.99997	-6.81851	1.18146
z	11.19766	-10.76942	0.42824
μ [Debye]			3.45354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54875758	Eh
Final Single Point Energy	-1588.57685475
Nuclear Repulsion	2672.79019906	Eh
Dispersion correction	-0.028097166	Eh

Report data

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