Tetraniliprole_CONF11_water

Title:	Tetraniliprole_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347886
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_CONF11_water
Cl	-0.292700	-1.810763	0.167762
F	-5.859259	-2.084839	1.221559
F	-3.924811	-2.435413	2.090072
F	-5.291816	-1.069862	3.040492
O	2.738160	3.856168	0.086469
O	1.438731	2.298070	-3.072698
N	0.629113	1.089567	0.750032
N	3.261490	1.861982	-0.792237
N	-0.684715	1.073594	0.953701
N	-3.376253	1.335689	0.529811
N	2.491936	0.418659	1.920865
N	-3.733015	0.679352	1.595711
N	-3.668155	0.732006	-0.587056
N	-0.315772	1.003176	-2.512465
N	-4.259114	-0.367969	-0.270237
N	2.125701	-4.546927	-2.507005
C	1.042940	2.270979	0.208014
C	-1.131114	2.229065	0.519798
C	3.039628	0.559836	-1.250896
C	-0.083302	3.037771	0.053626
C	-2.587520	2.552284	0.562686
C	2.412293	2.707625	-0.162595
C	4.009865	-0.405372	-0.943385
C	1.904684	0.227030	-2.004190
C	1.423008	0.039426	1.251283
C	3.770933	-1.720184	-1.305522
C	1.686243	-1.097323	-2.348956
C	2.605439	-2.070358	-1.979178
C	5.282471	-0.035689	-0.246277
C	0.989296	1.276580	-2.561880
C	1.089377	-1.300354	1.056292
C	1.934164	-2.262907	1.582653
C	-4.287510	-0.379121	1.062092
C	3.305130	-0.506969	2.410043
C	3.064918	-1.862160	2.271885
C	2.340768	-3.436015	-2.281665
C	-4.850219	-1.500184	1.862008
C	-1.306853	1.927496	-3.012130
H	-0.146328	4.022539	-0.379012
H	-2.874550	3.163206	-0.290578
H	-2.856004	3.096373	1.467113
H	4.211404	2.209857	-0.859147
H	4.491870	-2.483565	-1.044101
H	0.817157	-1.379495	-2.927474
H	5.816508	-0.926140	0.078495
H	5.945202	0.517311	-0.916845
H	5.115730	0.593771	0.626629
H	1.713118	-3.312396	1.443794
H	-0.635584	0.211433	-1.976441
H	4.176109	-0.149972	2.943898
H	3.745331	-2.589412	2.690511
H	-2.288964	1.555217	-2.740652
H	-1.261238	2.013742	-4.097757
H	-1.182779	2.921812	-2.582034

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	1.720506
F2	C37	1.330473
F3	C37	1.335308
F4	C37	1.330041
O5	C22	1.219579
O6	C30	1.227342
N7	C17	1.364101
N7	N9	1.329617
N7	C25	1.408658
N8	H42	1.013820
N8	C19	1.398276
N8	C22	1.353771
N9	C18	1.312500
N10	C21	1.450270
N10	N13	1.302702
N10	N12	1.301614
N11	C25	1.317105
N11	C34	1.325657
N12	C33	1.308655
N13	N15	1.288236
N14	H49	1.008196
N14	C30	1.334314
N14	C38	1.444394
N15	C33	1.332678
N16	C36	1.153758
C17	C20	1.371214
C17	C22	1.484297
C18	C20	1.403293
C18	C21	1.492457
C19	C24	1.402252
C19	C23	1.402694
C20	H39	1.077458
C21	H40	1.087967
C21	H41	1.089084
C23	C26	1.384544
C23	C29	1.497381
C24	C27	1.385818
C24	C30	1.500170
C25	C31	1.394396
C26	C28	1.390975
C26	H43	1.082054
C27	C28	1.388688
C27	H44	1.081487
C28	C36	1.423576
C29	H47	1.089030
C29	H46	1.093015
C29	H45	1.087922
C31	C32	1.384640
C32	C35	1.383562
C32	H48	1.081467
C33	C37	1.487713
C34	H50	1.082152
C34	C35	1.383232
C35	H51	1.080326
C38	H54	1.090432
C38	H53	1.090002
C38	H52	1.084820

Solvation input


CPCM Dielectric	-0.07672151Eh
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	-2305.86062612	Eh
Nuclear Repulsion	4783.36574610	Eh
Electronic Energy	-7089.22637222	Eh
One Electron Energy	-12677.51518645	Eh
Two Electron Energy	5588.28881423	Eh
Potential Energy	-4604.06623247	Eh
Kinetic Energy	2298.20560635	Eh
Virial Ratio	2.00333087
Dispersion correction	-0.043912499	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.68229	-35.93546	1.74683
y	16.86887	-16.83652	0.03234
z	-14.07746	15.45232	1.37486
μ [Debye]			5.65097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2305.86062612	Eh
Final Single Point Energy	-2305.90453862
CPCM Dielectric	-0.07672151	Eh
Nuclear Repulsion	4783.3657461	Eh
Dispersion correction	-0.043912499	Eh

Report data

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