benthiavalicarb_CONF701_water

Title:	benthiavalicarb_CONF701_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399247
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_CONF701_water
S	2.314483	-2.383325	-1.331158
F	6.599439	0.055240	0.137959
O	-3.098705	-1.927146	-1.669789
O	-1.631607	2.748092	0.744295
O	-2.096778	1.991484	-1.333521
N	-2.867617	0.929037	0.513546
N	-1.407537	-1.210666	-0.358248
N	1.187591	-0.642346	0.196078
C	-4.655060	-0.763484	0.654223
C	-3.573609	-0.094852	-0.215617
C	-2.659515	-1.160145	-0.816420
C	-0.444345	-2.187618	-0.809027
C	-5.680199	0.259459	1.127660
C	-4.086274	-1.560053	1.824008
C	0.930642	-1.635545	-0.573164
C	-0.608183	-3.535275	-0.105603
C	-2.184609	1.903006	-0.121326
C	3.331850	-1.239167	-0.527761
C	2.538534	-0.382681	0.248718
C	-0.833767	3.843819	0.239308
C	4.714422	-1.116831	-0.586618
C	3.144428	0.629913	0.989264
C	0.556071	3.363751	-0.124758
C	-0.809825	4.882272	1.338411
C	5.268119	-0.102419	0.161638
C	4.516762	0.768459	0.945293
H	-4.086768	0.364599	-1.065054
H	-5.168308	-1.462772	-0.010141
H	-0.577644	-2.333668	-1.884071
H	-6.519093	-0.245636	1.607627
H	-6.077108	0.842990	0.295390
H	-5.261941	0.955513	1.856769
H	-3.435460	-2.372765	1.497859
H	-4.898995	-2.011034	2.394381
H	-3.519463	-0.936833	2.519208
H	-2.914706	0.942704	1.522370
H	-1.118995	-0.568443	0.365615
H	0.094649	-4.269959	-0.498835
H	-1.612979	-3.922319	-0.268397
H	-0.439667	-3.436783	0.966433
H	-1.326774	4.262653	-0.640758
H	5.332630	-1.774645	-1.182997
H	2.543806	1.296587	1.593087
H	1.151552	4.208881	-0.471748
H	1.061987	2.932476	0.740662
H	0.542596	2.625358	-0.925683
H	-1.814364	5.218984	1.595724
H	-0.245733	5.751739	1.001847
H	-0.328056	4.500766	2.240192
H	5.011244	1.545406	1.512768

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	1.729040
S1	C15	1.746066
F2	C25	1.340832
O3	C11	1.228583
O4	C20	1.446436
O4	C17	1.330143
O5	C17	1.218589
N6	C10	1.441684
N6	H36	1.010015
N6	C17	1.348398
N7	H37	1.009794
N7	C11	1.334137
N7	C12	1.444083
N8	C19	1.376679
N8	C15	1.282264
C9	C10	1.540528
C9	C14	1.525266
C9	H28	1.092615
C9	C13	1.523635
C10	H27	1.093604
C10	C11	1.526886
C12	C15	1.500335
C12	H29	1.093078
C12	C16	1.528996
C13	H32	1.091344
C13	H31	1.091201
C13	H30	1.090519
C14	H35	1.092237
C14	H33	1.091070
C14	H34	1.090516
C16	H38	1.090121
C16	H40	1.089660
C16	H39	1.089000
C18	C19	1.402084
C18	C21	1.389221
C19	C22	1.393148
C20	C24	1.512278
C20	H41	1.092243
C20	C23	1.514813
C21	C25	1.376771
C21	H42	1.081928
C22	C26	1.380011
C22	H43	1.081574
C23	H45	1.091284
C23	H46	1.089443
C23	H44	1.090525
C24	H48	1.089701
C24	H49	1.091264
C24	H47	1.090268
C25	C26	1.391791
C26	H50	1.081752

Solvation input


CPCM Dielectric	-0.04940702Eh
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	-1588.57307211	Eh
Nuclear Repulsion	2600.77502877	Eh
Electronic Energy	-4189.34810089	Eh
One Electron Energy	-7345.26632523	Eh
Two Electron Energy	3155.91822434	Eh
Potential Energy	-3171.36776182	Eh
Kinetic Energy	1582.79468970	Eh
Virial Ratio	2.00365075
Dispersion correction	-0.026727375	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.21527	38.93428	0.71901
y	11.90684	-11.48688	0.41996
z	14.44170	-11.73663	2.70507
μ [Debye]			7.19412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.57307211	Eh
Final Single Point Energy	-1588.59979949
CPCM Dielectric	-0.04940702	Eh
Nuclear Repulsion	2600.77502877	Eh
Dispersion correction	-0.026727375	Eh

Report data

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