Tetraniliprole_CONF65_water

Title:	Tetraniliprole_CONF65_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347860
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H16ClF3N10O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Tetraniliprole_CONF65_water
Cl	2.734798	1.732479	3.931282
F	-5.752753	-0.957080	-1.287141
F	-4.680981	0.856481	-1.708199
F	-3.764056	-1.050723	-2.117426
O	3.667745	1.073723	0.538969
O	1.501491	1.078870	-2.376667
N	1.024966	1.255460	1.548929
N	3.112209	-0.719401	-0.694281
N	-0.107683	0.992118	2.175452
N	-2.725748	-0.640611	1.677652
N	1.242045	3.413113	0.692273
N	-2.767220	-0.840575	0.391399
N	-3.818490	-0.134288	2.169715
N	-0.601920	0.524490	-1.739845
N	-4.635018	0.016582	1.181533
N	-0.976651	-5.239371	-3.582552
C	1.542464	0.163380	0.927153
C	-0.338446	-0.292245	1.968100
C	2.240587	-1.623138	-1.321375
C	0.671928	-0.868828	1.191673
C	-1.560203	-0.951970	2.499903
C	2.843807	0.225913	0.234502
C	2.628002	-2.968247	-1.347989
C	1.039554	-1.205122	-1.908401
C	1.561957	2.566643	1.643282
C	1.788132	-3.890403	-1.951748
C	0.201281	-2.148983	-2.481379
C	0.576350	-3.487518	-2.501939
C	3.911405	-3.410907	-0.717478
C	0.672776	0.247581	-2.017126
C	2.345873	2.904598	2.738137
C	2.820944	4.200112	2.833521
C	-3.973382	-0.416535	0.109418
C	1.701215	4.656127	0.778211
C	2.489892	5.093243	1.828601
C	-0.282946	-4.453723	-3.100431
C	-4.545651	-0.395166	-1.265369
C	-1.211950	1.827506	-1.860984
H	0.743052	-1.899545	0.887572
H	-1.799479	-0.614848	3.505514
H	-1.437497	-2.033229	2.518770
H	4.082913	-0.754974	-0.986142
H	2.071255	-4.934382	-1.977730
H	-0.731281	-1.851254	-2.941885
H	4.778576	-2.955626	-1.200058
H	3.950432	-3.140196	0.338374
H	4.024146	-4.490334	-0.792386
H	3.437498	4.503294	3.668601
H	-1.174683	-0.212873	-1.357955
H	1.425075	5.329627	-0.022114
H	2.841220	6.114572	1.861991
H	-1.650807	2.131020	-0.911912
H	-1.993985	1.816800	-2.619366
H	-0.470998	2.566092	-2.149271

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	C31	1.717184
F2	C37	1.331659
F3	C37	1.334553
F4	C37	1.329153
O5	C22	1.220801
O6	C30	1.227632
N7	C25	1.420022
N7	C17	1.359062
N7	N9	1.320899
N8	H42	1.014256
N8	C22	1.352145
N8	C19	1.403464
N9	C18	1.321300
N10	C21	1.459978
N10	N12	1.302364
N10	N13	1.300990
N11	C34	1.327895
N11	C25	1.312735
N12	C33	1.309256
N13	N15	1.290730
N14	H49	1.008762
N14	C30	1.333572
N14	C38	1.443836
N15	C33	1.332210
N16	C36	1.153651
C17	C22	1.475523
C17	C20	1.375957
C18	C21	1.486856
C18	C20	1.398622
C19	C23	1.400042
C19	C24	1.400649
C20	H39	1.076993
C21	H41	1.088363
C21	H40	1.087271
C23	C26	1.385741
C23	C29	1.496868
C24	C27	1.386319
C24	C30	1.502229
C25	C31	1.388325
C26	H43	1.082001
C26	C28	1.390483
C27	C28	1.390243
C27	H44	1.081841
C28	C36	1.424828
C29	H46	1.090702
C29	H47	1.087881
C29	H45	1.091856
C31	C32	1.383166
C32	C35	1.384609
C32	H48	1.081396
C33	C37	1.489291
C34	C35	1.384341
C34	H50	1.081839
C35	H51	1.080583
C38	H53	1.089420
C38	H54	1.085186
C38	H52	1.088786

Solvation input


CPCM Dielectric	-0.07909288Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2305.86741816	Eh
Nuclear Repulsion	4620.79086546	Eh
Electronic Energy	-6926.65828362	Eh
One Electron Energy	-12353.47401605	Eh
Two Electron Energy	5426.81573243	Eh
Potential Energy	-4604.02733878	Eh
Kinetic Energy	2298.15992061	Eh
Virial Ratio	2.00335377
Dispersion correction	-0.037118493	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.67772	-24.51786	2.15986
y	-1.70547	1.08209	-0.62338
z	-2.98076	5.10144	2.12068
μ [Debye]			7.85529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2305.86741816	Eh
Final Single Point Energy	-2305.90453665
CPCM Dielectric	-0.07909288	Eh
Nuclear Repulsion	4620.79086546	Eh
Dispersion correction	-0.037118493	Eh

Report data

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