benthiavalicarb_CONF590_water

Title:	benthiavalicarb_CONF590_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399258
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_CONF590_water
S	2.587098	-0.037073	-0.108359
F	6.298424	-2.430662	-2.738294
O	-1.063940	-1.317683	-0.136853
O	-5.027604	1.689282	0.765808
O	-3.230896	3.055304	0.756027
N	-3.094640	0.893624	0.058193
N	-0.125633	0.247873	1.178210
N	2.301719	-2.360261	0.982186
C	-1.721752	0.857331	-2.003490
C	-1.750572	0.966323	-0.473904
C	-0.942698	-0.143231	0.190217
C	0.726686	-0.682369	1.887630
C	-0.288629	0.876271	-2.524069
C	-2.525655	1.987854	-2.633419
C	1.824690	-1.170967	0.986569
C	1.301826	-0.015955	3.129611
C	-3.744621	1.971775	0.540521
C	3.645621	-1.300835	-0.619550
C	3.338469	-2.476290	0.082551
C	-5.858825	2.692177	1.392130
C	4.646329	-1.253544	-1.582452
C	4.062568	-3.637441	-0.179612
C	-5.635668	2.694309	2.891093
C	-7.284643	2.347396	1.022108
C	5.328756	-2.426195	-1.811516
C	5.062222	-3.610638	-1.131183
H	-1.333817	1.933940	-0.189389
H	-2.183180	-0.095363	-2.284310
H	0.145313	-1.554827	2.192030
H	0.294719	0.018924	-2.188544
H	0.234729	1.781347	-2.208483
H	-0.282783	0.857509	-3.614448
H	-3.573583	1.975873	-2.332703
H	-2.503658	1.904261	-3.720736
H	-2.109442	2.962558	-2.369359
H	-3.640081	0.076558	-0.178951
H	-0.062758	1.228966	1.409076
H	1.965345	-0.703509	3.650093
H	0.500062	0.262394	3.812667
H	1.869322	0.881061	2.878634
H	-5.608031	3.670250	0.976642
H	4.884044	-0.351538	-2.130742
H	3.840384	-4.551049	0.354987
H	-4.606127	2.935905	3.153810
H	-6.276394	3.445435	3.353612
H	-5.886368	1.726174	3.327214
H	-7.574207	1.368146	1.406254
H	-7.431697	2.355332	-0.058113
H	-7.959198	3.086770	1.452832
H	5.636390	-4.500086	-1.353341

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	C15	1.750957
S1	C18	1.725944
F2	C25	1.341340
O3	C11	1.225158
O4	C17	1.332892
O4	C20	1.445339
O5	C17	1.218356
N6	C17	1.348156
N6	C10	1.447388
N6	H36	1.010614
N7	C12	1.447437
N7	H37	1.009849
N7	C11	1.340406
N8	C19	1.377555
N8	C15	1.281404
C9	C13	1.524862
C9	C10	1.533735
C9	H28	1.095172
C9	C14	1.523533
C10	H27	1.091291
C10	C11	1.524738
C12	C16	1.522304
C12	C15	1.502082
C12	H29	1.091713
C13	H30	1.089915
C13	H31	1.092090
C13	H32	1.090556
C14	H35	1.092249
C14	H33	1.090287
C14	H34	1.090747
C16	H38	1.088067
C16	H40	1.090724
C16	H39	1.089435
C18	C21	1.389544
C18	C19	1.403204
C19	C22	1.393313
C20	C24	1.512861
C20	C23	1.515485
C20	H41	1.091858
C21	C25	1.375968
C21	H42	1.082010
C22	H43	1.081592
C22	C26	1.380404
C23	H44	1.089653
C23	H45	1.090249
C23	H46	1.091026
C24	H49	1.089597
C24	H48	1.090213
C24	H47	1.091030
C25	C26	1.391689
C26	H50	1.081730

Solvation input


CPCM Dielectric	-0.04982509Eh
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	-1588.57287402	Eh
Nuclear Repulsion	2524.52146845	Eh
Electronic Energy	-4113.09434246	Eh
One Electron Energy	-7193.16513654	Eh
Two Electron Energy	3080.07079407	Eh
Potential Energy	-3171.39270146	Eh
Kinetic Energy	1582.81982744	Eh
Virial Ratio	2.00363468
Dispersion correction	-0.025132208	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.18431	44.63598	-0.54833
y	22.67485	-21.36113	1.31372
z	7.97448	-7.12468	0.84980
μ [Debye]			4.21410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.57287402	Eh
Final Single Point Energy	-1588.59800622
CPCM Dielectric	-0.04982509	Eh
Nuclear Repulsion	2524.52146845	Eh
Dispersion correction	-0.025132208	Eh

Report data

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