Tetraniliprole_CONF6_water

Title:	Tetraniliprole_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347861
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_CONF6_water
Cl	0.752297	-1.855886	2.169093
F	-6.304212	-0.335026	-0.886278
F	-5.207308	1.262512	-1.834451
F	-4.473106	-0.761388	-1.922002
O	1.887558	3.577946	-1.075873
O	-1.203253	-0.387646	-0.788318
N	1.018238	1.102823	1.286545
N	2.352786	1.440824	-1.568443
N	-0.021180	1.053333	2.110380
N	-3.181867	1.176676	1.562244
N	3.310993	1.092568	1.439517
N	-3.722446	1.482121	0.417130
N	-3.406446	-0.048198	1.944950
N	-0.432272	0.820874	-2.524936
N	-4.140940	-0.590667	1.034258
N	2.351472	-5.205819	-0.481821
C	0.836461	2.017165	0.290129
C	-0.894021	1.917236	1.638321
C	2.299420	0.045196	-1.443019
C	-0.397851	2.572132	0.500738
C	-2.241844	2.050068	2.256842
C	1.748127	2.394774	-0.817714
C	3.524213	-0.642112	-1.428943
C	1.084943	-0.646489	-1.354795
C	2.201431	0.397387	1.586159
C	3.512207	-2.008599	-1.216053
C	1.102429	-2.011889	-1.110031
C	2.310870	-2.686904	-1.028500
C	4.821324	0.075119	-1.641793
C	-0.278676	-0.036788	-1.517110
C	2.190567	-0.932929	2.002079
C	3.409340	-1.540897	2.255914
C	-4.314712	0.356177	0.111736
C	4.474441	0.501101	1.670477
C	4.574130	-0.814344	2.086897
C	2.327192	-4.079617	-0.731139
C	-5.083415	0.134692	-1.143578
C	-1.689555	1.480059	-2.795335
H	-0.888831	3.315689	-0.105450
H	-2.620805	3.066758	2.187199
H	-2.235459	1.750137	3.301907
H	3.044860	1.808911	-2.211471
H	4.448303	-2.549624	-1.171176
H	0.173908	-2.555031	-1.002478
H	5.661762	-0.585332	-1.439817
H	4.913136	0.417028	-2.675799
H	4.923986	0.952745	-1.005022
H	3.442982	-2.575317	2.569626
H	0.348004	1.022058	-3.129641
H	5.360280	1.106154	1.528699
H	5.539039	-1.263570	2.272281
H	-2.429856	0.790714	-3.202530
H	-1.511583	2.261592	-3.528634
H	-2.094662	1.942668	-1.896388

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	1.717080
F2	C37	1.333110
F3	C37	1.328395
F4	C37	1.334684
O5	C22	1.219009
O6	C30	1.228447
N7	C25	1.409735
N7	N9	1.327231
N7	C17	1.364518
N8	H42	1.013873
N8	C19	1.402268
N8	C22	1.356181
N9	C18	1.315682
N10	N12	1.302616
N10	C21	1.459083
N10	N13	1.302772
N11	C34	1.325438
N11	C25	1.317539
N12	C33	1.308356
N13	N15	1.289618
N14	H49	1.007459
N14	C30	1.332250
N14	C38	1.445130
N15	C33	1.333326
N16	C36	1.153724
C17	C20	1.369624
C17	C22	1.483590
C18	C20	1.403271
C18	C21	1.488905
C19	C24	1.400416
C19	C23	1.404531
C20	H39	1.077684
C21	H41	1.087272
C21	H40	1.087253
C23	C26	1.383023
C23	C29	1.497405
C24	C27	1.387275
C24	C30	1.502511
C25	C31	1.393861
C26	H43	1.082126
C26	C28	1.392295
C27	C28	1.386587
C27	H44	1.081075
C28	C36	1.424198
C29	H45	1.087808
C29	H47	1.089148
C29	H46	1.092932
C31	C32	1.385448
C32	H48	1.081467
C32	C35	1.383178
C33	C37	1.488547
C34	H50	1.082082
C34	C35	1.383380
C35	H51	1.080380
C38	H53	1.086368
C38	H54	1.089139
C38	H52	1.090436

Solvation input


CPCM Dielectric	-0.08227574Eh
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	-2305.86270457	Eh
Nuclear Repulsion	4815.56614232	Eh
Electronic Energy	-7121.42884689	Eh
One Electron Energy	-12744.83751552	Eh
Two Electron Energy	5623.40866863	Eh
Potential Energy	-4604.04404931	Eh
Kinetic Energy	2298.18134475	Eh
Virial Ratio	2.00334236
Dispersion correction	-0.044488877	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.55417	-34.07212	4.48204
y	10.50220	-8.06484	2.43735
z	-7.53820	5.97778	-1.56041
μ [Debye]			13.56099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2305.86270457	Eh
Final Single Point Energy	-2305.90719344
CPCM Dielectric	-0.08227574	Eh
Nuclear Repulsion	4815.56614232	Eh
Dispersion correction	-0.044488877	Eh

Report data

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