benthiavalicarb_CONF847_water

Title:	benthiavalicarb_CONF847_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399233
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_CONF847_water
S	1.105137	-0.182522	-0.256200
F	6.088380	0.733299	-1.091025
O	-1.867376	-1.804447	-1.719647
O	-1.769644	2.799425	0.927722
O	-1.288599	2.032441	-1.143083
N	-2.890689	1.065828	0.135117
N	-1.458948	-1.268972	0.435758
N	1.983656	-2.474164	0.542390
C	-4.579971	-0.559231	-0.576625
C	-3.154254	-0.008788	-0.790611
C	-2.095082	-1.108287	-0.738006
C	-0.477716	-2.299970	0.687703
C	-4.768895	-1.285461	0.751045
C	-5.030990	-1.439367	-1.735717
C	0.906854	-1.797338	0.377236
C	-0.574936	-2.782650	2.128328
C	-1.927921	1.978596	-0.108442
C	2.807605	-0.455622	-0.309448
C	3.088840	-1.746069	0.164962
C	-0.858485	3.913699	0.797134
C	3.805725	0.409418	-0.740809
C	4.412412	-2.181205	0.216641
C	-0.452795	4.295153	2.203309
C	-1.535081	5.053080	0.062377
C	5.094148	-0.066478	-0.677184
C	5.418437	-1.335944	-0.206721
H	-3.115688	0.392426	-1.805398
H	-5.219112	0.329504	-0.574347
H	-0.678020	-3.140050	0.019103
H	-4.240154	-2.240573	0.767634
H	-5.826970	-1.500027	0.904799
H	-4.436271	-0.705042	1.613883
H	-6.089688	-1.677625	-1.626257
H	-4.488704	-2.385050	-1.773587
H	-4.905043	-0.937804	-2.696613
H	-3.366659	1.085180	1.025834
H	-1.704327	-0.665394	1.207053
H	-0.396882	-1.966884	2.829974
H	0.159312	-3.562508	2.317086
H	-1.564330	-3.197184	2.317450
H	0.025714	3.586275	0.246044
H	3.594107	1.403983	-1.110897
H	4.646738	-3.171609	0.583154
H	-1.308852	4.625620	2.793650
H	0.027987	3.465026	2.721290
H	0.261054	5.117290	2.162605
H	-1.828151	4.773913	-0.949815
H	-0.848396	5.896195	-0.016286
H	-2.422484	5.393225	0.598405
H	6.452809	-1.651561	-0.177573

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	1.725055
S1	C15	1.745906
F2	C25	1.341419
O3	C11	1.224789
O4	C17	1.331333
O4	C20	1.445293
O5	C17	1.217421
N6	H36	1.010098
N6	C17	1.348847
N6	C10	1.442650
N7	H37	1.009660
N7	C11	1.344696
N7	C12	1.445424
N8	C15	1.282526
N8	C19	1.376229
C9	C10	1.543194
C9	H28	1.094695
C9	C14	1.523664
C9	C13	1.525061
C10	H27	1.091903
C10	C11	1.527583
C12	C16	1.522443
C12	C15	1.505345
C12	H29	1.092191
C13	H32	1.091794
C13	H31	1.090505
C13	H30	1.091825
C14	H34	1.090791
C14	H35	1.091215
C14	H33	1.090683
C16	H38	1.090635
C16	H39	1.087625
C16	H40	1.089269
C18	C21	1.389464
C18	C19	1.403357
C19	C22	1.394223
C20	H41	1.092115
C20	C23	1.512422
C20	C24	1.515203
C21	C25	1.374976
C21	H42	1.082084
C22	C26	1.380503
C22	H43	1.081730
C23	H46	1.089563
C23	H45	1.090214
C23	H44	1.091121
C24	H49	1.091104
C24	H47	1.090118
C24	H48	1.090214
C25	C26	1.392136
C26	H50	1.081845

Solvation input


CPCM Dielectric	-0.05542766Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1588.57122169	Eh
Nuclear Repulsion	2620.74847498	Eh
Electronic Energy	-4209.31969666	Eh
One Electron Energy	-7385.63320564	Eh
Two Electron Energy	3176.31350898	Eh
Potential Energy	-3171.38108493	Eh
Kinetic Energy	1582.80986325	Eh
Virial Ratio	2.00363996
Dispersion correction	-0.026055761	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.86939	38.96729	-1.90210
y	7.40738	-6.37886	1.02852
z	12.50616	-9.22764	3.27852
μ [Debye]			9.98267

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.57122169	Eh
Final Single Point Energy	-1588.59727745
CPCM Dielectric	-0.05542766	Eh
Nuclear Repulsion	2620.74847498	Eh
Dispersion correction	-0.026055761	Eh

Report data

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