benthiavalicarb_CONF732_water

Title:	benthiavalicarb_CONF732_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399241
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_CONF732_water
S	1.368134	-0.503015	-0.505677
F	6.359296	0.145874	-1.571605
O	-1.825306	-2.255992	-1.343808
O	-2.284635	2.872626	1.027914
O	-1.408154	2.299560	-0.973222
N	-2.737842	0.877887	0.202641
N	-1.170213	-1.290719	0.592981
N	2.255738	-2.485119	0.888683
C	-4.263133	-0.622047	-1.027505
C	-2.814653	-0.150184	-0.804356
C	-1.890941	-1.335871	-0.537120
C	-0.207885	-2.295010	0.981321
C	-5.129888	0.536459	-1.503352
C	-4.864605	-1.295630	0.201109
C	1.175003	-1.883781	0.551197
C	-0.272746	-2.553464	2.479386
C	-2.090716	2.045831	0.001913
C	3.072843	-0.780259	-0.494063
C	3.356428	-1.889318	0.317956
C	-1.772512	4.221683	0.938937
C	4.072061	-0.067406	-1.146744
C	4.680102	-2.292148	0.488265
C	-1.654309	4.723374	2.361033
C	-2.705397	5.074696	0.102730
C	5.361986	-0.506392	-0.953893
C	5.686125	-1.596471	-0.150753
H	-2.464091	0.275857	-1.747648
H	-4.219372	-1.360275	-1.831258
H	-0.450868	-3.219516	0.452453
H	-5.242038	1.304457	-0.735953
H	-6.129496	0.182399	-1.758052
H	-4.710692	1.011091	-2.392177
H	-4.275136	-2.149058	0.540254
H	-5.863784	-1.666832	-0.028965
H	-4.971451	-0.605834	1.041717
H	-3.355010	0.814217	1.000254
H	-1.274589	-0.487074	1.197187
H	0.447659	-3.315778	2.766669
H	-1.265783	-2.907606	2.752243
H	-0.057411	-1.647109	3.046236
H	-0.780755	4.195295	0.482826
H	3.859644	0.785747	-1.777321
H	4.913653	-3.141883	1.115469
H	-1.255031	5.737186	2.354264
H	-2.624763	4.750257	2.859084
H	-0.977270	4.104437	2.950164
H	-3.701041	5.118768	0.547186
H	-2.798649	4.704456	-0.918167
H	-2.318615	6.092455	0.047479
H	6.720533	-1.890780	-0.034037

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	1.727146
S1	C15	1.749513
F2	C25	1.342254
O3	C11	1.225429
O4	C20	1.445732
O4	C17	1.331868
O5	C17	1.217028
N6	H36	1.010513
N6	C17	1.350243
N6	C10	1.441136
N7	H37	1.010843
N7	C12	1.444120
N7	C11	1.341125
N8	C19	1.375582
N8	C15	1.281988
C9	C10	1.539657
C9	H28	1.092206
C9	C13	1.523099
C9	C14	1.524787
C10	C11	1.526602
C10	H27	1.092797
C12	C16	1.521579
C12	C15	1.505488
C12	H29	1.092453
C13	H31	1.090618
C13	H30	1.091467
C13	H32	1.091334
C14	H33	1.091253
C14	H35	1.092637
C14	H34	1.090451
C16	H40	1.090490
C16	H39	1.089032
C16	H38	1.087491
C18	C21	1.390176
C18	C19	1.403498
C19	C22	1.394055
C20	C23	1.512621
C20	C24	1.515634
C20	H41	1.091932
C21	C25	1.376157
C21	H42	1.081951
C22	C26	1.379997
C22	H43	1.081656
C23	H45	1.091127
C23	H44	1.089625
C23	H46	1.090202
C24	H49	1.090177
C24	H48	1.089956
C24	H47	1.091233
C25	C26	1.392254
C26	H50	1.081776

Solvation input


CPCM Dielectric	-0.05095286Eh
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	-1588.57309807	Eh
Nuclear Repulsion	2569.14666351	Eh
Electronic Energy	-4157.71976158	Eh
One Electron Energy	-7282.04032399	Eh
Two Electron Energy	3124.32056241	Eh
Potential Energy	-3171.37405402	Eh
Kinetic Energy	1582.80095595	Eh
Virial Ratio	2.00364679
Dispersion correction	-0.024921732	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.56567	44.82103	-1.74464
y	15.47327	-14.11223	1.36103
z	13.18524	-10.46601	2.71923
μ [Debye]			8.91094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.57309807	Eh
Final Single Point Energy	-1588.5980198
CPCM Dielectric	-0.05095286	Eh
Nuclear Repulsion	2569.14666351	Eh
Dispersion correction	-0.024921732	Eh

Report data

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