benthiavalicarb_CONF127_water

Title:	benthiavalicarb_CONF127_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399287
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_CONF127_water
S	1.899796	-0.825643	-1.440707
F	5.557671	-4.430334	-1.746073
O	-0.837571	-0.774705	1.109983
O	-4.166483	2.635383	1.488491
O	-2.717426	2.909008	-0.221795
N	-3.349180	0.845435	0.481278
N	-0.212420	0.936733	-0.208689
N	2.861856	-0.513496	0.935538
C	-3.048577	-1.280250	-0.724629
C	-2.486457	0.109555	-0.419845
C	-1.101371	0.030967	0.225699
C	1.078157	1.106882	0.422073
C	-2.140155	-2.000783	-1.715651
C	-4.465295	-1.193546	-1.278439
C	1.969597	-0.063124	0.133738
C	1.718037	2.398295	-0.070031
C	-3.355379	2.190984	0.528711
C	3.220177	-1.835049	-0.966201
C	3.593983	-1.521035	0.349702
C	-4.212032	4.056933	1.746978
C	3.864398	-2.821925	-1.702178
C	4.639440	-2.219687	0.949462
C	-3.019795	4.472686	2.585810
C	-5.526790	4.316410	2.448727
C	4.896668	-3.477906	-1.070694
C	5.293076	-3.202839	0.234423
H	-2.423400	0.661809	-1.360707
H	-3.076351	-1.854173	0.207344
H	0.959710	1.162223	1.506885
H	-2.534393	-2.992355	-1.939101
H	-1.125136	-2.138052	-1.339963
H	-2.075520	-1.450824	-2.657006
H	-4.828626	-2.189313	-1.534594
H	-4.499373	-0.585929	-2.185295
H	-5.169394	-0.769114	-0.563515
H	-3.839762	0.327335	1.196395
H	-0.515138	1.639371	-0.866933
H	1.863408	2.385757	-1.150422
H	2.686924	2.542739	0.403247
H	1.086668	3.249253	0.184714
H	-4.202094	4.590959	0.794683
H	3.582680	-3.065847	-2.717974
H	4.935838	-1.990222	1.964085
H	-2.072832	4.279744	2.082021
H	-3.070725	5.542837	2.786892
H	-3.014154	3.951673	3.544555
H	-6.375872	4.015481	1.834668
H	-5.625264	5.382675	2.649796
H	-5.583066	3.789977	3.402785
H	6.109803	-3.757648	0.676257

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	1.728428
S1	C15	1.750767
F2	C25	1.341708
O3	C11	1.225013
O4	C17	1.332876
O4	C20	1.445578
O5	C17	1.218935
N6	C17	1.346399
N6	H36	1.010193
N6	C10	1.448390
N7	H37	1.009269
N7	C12	1.446513
N7	C11	1.341394
N8	C15	1.281345
N8	C19	1.376353
C9	C14	1.523586
C9	H28	1.094867
C9	C10	1.529846
C9	C13	1.525294
C10	H27	1.092786
C10	C11	1.530152
C12	H29	1.092662
C12	C16	1.522945
C12	C15	1.498905
C13	H32	1.092146
C13	H30	1.090215
C13	H31	1.090985
C14	H35	1.089502
C14	H33	1.090494
C14	H34	1.092130
C16	H40	1.089794
C16	H38	1.090199
C16	H39	1.087933
C18	C19	1.403544
C18	C21	1.389463
C19	C22	1.393128
C20	C24	1.512735
C20	H41	1.091855
C20	C23	1.515889
C21	C25	1.376468
C21	H42	1.081991
C22	H43	1.081650
C22	C26	1.380257
C23	H44	1.089848
C23	H45	1.090069
C23	H46	1.091182
C24	H48	1.089517
C24	H49	1.091112
C24	H47	1.090214
C25	C26	1.391449
C26	H50	1.081699

Solvation input


CPCM Dielectric	-0.04640688Eh
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	-1588.57318980	Eh
Nuclear Repulsion	2543.27879662	Eh
Electronic Energy	-4131.85198642	Eh
One Electron Energy	-7231.03320972	Eh
Two Electron Energy	3099.18122331	Eh
Potential Energy	-3171.38843951	Eh
Kinetic Energy	1582.81524972	Eh
Virial Ratio	2.00363778
Dispersion correction	-0.025051817	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.01619	40.74645	-1.26974
y	25.80486	-24.38631	1.41855
z	8.03876	-8.65622	-0.61746
μ [Debye]			5.08727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.5731898	Eh
Final Single Point Energy	-1588.59824162
CPCM Dielectric	-0.04640688	Eh
Nuclear Repulsion	2543.27879662	Eh
Dispersion correction	-0.025051817	Eh

Report data

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