Ethiprole_CONF8_water

Title:	Ethiprole_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352407
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H9Cl2F3N4OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Ethiprole_CONF8_water
Cl	-0.489896	2.349201	1.154233
Cl	-0.660833	-2.085556	-1.845057
S	4.406988	-0.421299	0.287023
F	-5.497740	0.995430	0.704238
F	-5.593371	-0.474216	-0.862526
F	-5.221652	-1.087551	1.164223
O	4.284149	-1.733171	1.039422
N	0.648133	0.200862	-0.516948
N	1.156314	0.766859	-1.626028
N	1.302220	-0.855895	1.511656
N	4.104706	1.498377	-3.252620
C	1.590155	-0.284108	0.331666
C	2.804689	0.000228	-0.275851
C	-0.743236	0.130975	-0.333983
C	2.452226	0.636950	-1.481522
C	-1.397881	1.080990	0.438979
C	-1.476274	-0.901095	-0.909731
C	-3.475569	-0.013906	0.039507
C	4.603288	0.864032	1.556682
C	-2.766819	1.017338	0.633580
C	-2.843956	-0.979492	-0.731628
C	5.886827	0.635212	2.327220
C	-4.955168	-0.137688	0.261226
C	3.350788	1.118391	-2.468716
H	4.612258	1.816406	1.023781
H	3.726896	0.836874	2.206582
H	-3.255530	1.767447	1.239005
H	-3.398350	-1.788949	-1.187033
H	2.044111	-1.393868	1.933234
H	0.375097	-1.230128	1.652689
H	5.869037	-0.311481	2.864650
H	6.760939	0.648817	1.675665
H	6.010468	1.429186	3.062911

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.715921
Cl2	C17	1.715438
S3	O7	1.517301
S3	C13	1.749821
S3	C19	1.817318
F4	C23	1.332141
F5	C23	1.335430
F6	C23	1.337407
N8	N9	1.344864
N8	C14	1.405087
N8	C12	1.357478
N9	C15	1.310399
N10	H29	1.008734
N10	C12	1.342469
N10	H30	1.009702
N11	C24	1.152080
C12	C13	1.387450
C13	C15	1.408292
C14	C16	1.388726
C14	C17	1.390683
C15	C24	1.419067
C16	C20	1.384165
C17	C21	1.381456
C18	C20	1.385176
C18	C21	1.387783
C18	C23	1.501231
C19	H26	1.091408
C19	H25	1.091366
C19	C22	1.514450
C20	H27	1.080760
C21	H28	1.081650
C22	H31	1.088749
C22	H33	1.089460
C22	H32	1.090312

Solvation input


CPCM Dielectric	-0.04298324Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
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	-2413.28054622	Eh
Nuclear Repulsion	2576.95119616	Eh
Electronic Energy	-4990.23174238	Eh
One Electron Energy	-8445.35225515	Eh
Two Electron Energy	3455.12051277	Eh
Potential Energy	-4820.38859365	Eh
Kinetic Energy	2407.10804742	Eh
Virial Ratio	2.00256428
Dispersion correction	-0.019162948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.82686	-40.01062	-2.18376
y	1.68241	-1.41657	0.26585
z	13.75866	-10.92188	2.83678
μ [Debye]			9.12460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2413.28054622	Eh
Final Single Point Energy	-2413.29970917
CPCM Dielectric	-0.04298324	Eh
Nuclear Repulsion	2576.95119616	Eh
Dispersion correction	-0.019162948	Eh

Report data

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