Tetraniliprole_CONF227_water

Title:	Tetraniliprole_CONF227_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347871
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_CONF227_water
Cl	0.756626	-2.825983	-0.654493
F	-6.205103	1.445664	3.578895
F	-6.506540	-0.542406	2.806561
F	-4.670021	-0.053386	3.807337
O	1.353669	3.504904	0.166782
O	1.680573	1.911916	-3.194958
N	0.279506	0.127384	0.142371
N	2.803891	1.912721	-0.450805
N	-0.933911	-0.358948	-0.094765
N	-3.952566	0.812177	-0.033204
N	1.766626	0.046709	1.894753
N	-4.151574	0.089848	1.029749
N	-4.618662	1.930317	-0.049504
N	0.495850	-0.005972	-3.186646
N	-5.307096	1.965817	1.042431
N	4.896190	-4.142454	-2.545491
C	0.391958	1.431230	-0.246547
C	-1.607830	0.620403	-0.659063
C	3.231000	0.676231	-0.945033
C	-0.827114	1.781649	-0.763127
C	-3.020430	0.431595	-1.087733
C	1.556689	2.345442	-0.153510
C	4.349098	0.093114	-0.329837
C	2.596253	0.049985	-2.027135
C	1.198750	-0.617819	0.909488
C	4.766149	-1.155135	-0.759241
C	3.031022	-1.201927	-2.434388
C	4.102957	-1.808538	-1.792660
C	5.100205	0.801300	0.754955
C	1.544099	0.743879	-2.843259
C	1.474508	-1.957356	0.644150
C	2.392042	-2.604949	1.454323
C	-5.005630	0.837481	1.682369
C	2.657533	-0.571946	2.656529
C	2.997547	-1.901422	2.479792
C	4.534453	-3.100280	-2.207854
C	-5.601367	0.423153	2.982575
C	-0.601343	0.502287	-3.976931
H	-1.105371	2.727825	-1.197058
H	-3.221220	-0.605856	-1.345227
H	-3.253664	1.052400	-1.948978
H	3.532369	2.576286	-0.212019
H	5.611284	-1.628775	-0.277264
H	2.563462	-1.700682	-3.272512
H	5.675111	1.636407	0.346602
H	4.445434	1.211364	1.522570
H	5.803433	0.126573	1.238332
H	2.636382	-3.643126	1.275825
H	0.404481	-0.928781	-2.792357
H	3.106290	0.014502	3.447557
H	3.720137	-2.377565	3.126513
H	-1.420419	-0.208838	-3.920912
H	-0.321945	0.621131	-5.024432
H	-0.953127	1.463233	-3.603045

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	1.719401
F2	C37	1.328768
F3	C37	1.335149
F4	C37	1.332189
O5	C22	1.219900
O6	C30	1.227448
N7	N9	1.328583
N7	C25	1.410250
N7	C17	1.365253
N8	H42	1.013912
N8	C19	1.398424
N8	C22	1.353198
N9	C18	1.315951
N10	N13	1.301609
N10	N12	1.300474
N10	C21	1.457996
N11	C34	1.325425
N11	C25	1.317129
N12	C33	1.309305
N13	N15	1.291326
N14	C38	1.444545
N14	H49	1.007665
N14	C30	1.333798
N15	C33	1.331745
N16	C36	1.153681
C17	C20	1.369593
C17	C22	1.483589
C18	C20	1.403153
C18	C21	1.488236
C19	C23	1.403080
C19	C24	1.402153
C20	H39	1.077484
C21	H40	1.087623
C21	H41	1.086987
C23	C29	1.497485
C23	C26	1.384357
C24	C30	1.501524
C24	C27	1.386421
C25	C31	1.393128
C26	H43	1.082077
C26	C28	1.390940
C27	H44	1.081583
C27	C28	1.388826
C28	C36	1.423788
C29	H45	1.093011
C29	H47	1.087860
C29	H46	1.089087
C31	C32	1.384784
C32	C35	1.383175
C32	H48	1.081376
C33	C37	1.488995
C34	C35	1.383601
C34	H50	1.082141
C35	H51	1.080322
C38	H54	1.089477
C38	H53	1.090617
C38	H52	1.086150

Solvation input


CPCM Dielectric	-0.08263191Eh
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	-2305.86311653	Eh
Nuclear Repulsion	4627.42009642	Eh
Electronic Energy	-6933.28321295	Eh
One Electron Energy	-12365.16196633	Eh
Two Electron Energy	5431.87875339	Eh
Potential Energy	-4604.05134129	Eh
Kinetic Energy	2298.18822476	Eh
Virial Ratio	2.00333954
Dispersion correction	-0.041494460	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.58785	-38.17183	2.41603
y	3.69536	-6.12677	-2.43141
z	-20.43161	20.38951	-0.04210
μ [Debye]			8.71311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2305.86311653	Eh
Final Single Point Energy	-2305.90461099
CPCM Dielectric	-0.08263191	Eh
Nuclear Repulsion	4627.42009642	Eh
Dispersion correction	-0.041494460	Eh

Report data

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