Tetraniliprole_CONF226_water

Title:	Tetraniliprole_CONF226_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347872
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_CONF226_water
Cl	0.781853	-2.843745	-0.570313
F	-6.254858	1.475529	3.548777
F	-6.556482	-0.520949	2.800273
F	-4.731386	-0.028153	3.820521
O	1.349835	3.507920	0.098604
O	1.652683	1.846901	-3.234990
N	0.294229	0.126295	0.160762
N	2.803146	1.912780	-0.503440
N	-0.918173	-0.372596	-0.054690
N	-3.953177	0.780864	-0.021403
N	1.798929	0.096153	1.899205
N	-4.158821	0.082366	1.056174
N	-4.634002	1.889371	-0.075152
N	0.485343	-0.080240	-3.183142
N	-5.338743	1.942423	1.005266
N	4.889223	-4.182110	-2.484710
C	0.396815	1.420055	-0.262577
C	-1.601585	0.588482	-0.638861
C	3.232224	0.667486	-0.973624
C	-0.828005	1.750579	-0.778763
C	-3.013324	0.379459	-1.060960
C	1.556718	2.343473	-0.200127
C	4.357701	0.102702	-0.354742
C	2.591851	0.015522	-2.036872
C	1.225673	-0.595257	0.935747
C	4.777989	-1.152171	-0.761212
C	3.030054	-1.242238	-2.421433
C	4.110681	-1.829450	-1.776492
C	5.112424	0.838144	0.709013
C	1.529071	0.685107	-2.859185
C	1.508649	-1.938723	0.698480
C	2.442335	-2.559233	1.511436
C	-5.032243	0.834151	1.677711
C	2.703440	-0.497682	2.664824
C	3.053741	-1.827556	2.513492
C	4.541457	-3.128660	-2.168258
C	-5.647971	0.441760	2.975670
C	-0.618351	0.406784	-3.977442
H	-1.113850	2.683773	-1.235347
H	-3.206370	-0.665809	-1.291506
H	-3.248559	0.974925	-1.939529
H	3.529834	2.587206	-0.290784
H	5.628882	-1.612134	-0.276122
H	2.558462	-1.760752	-3.245128
H	5.823630	0.178386	1.201206
H	5.678559	1.668351	0.279064
H	4.460379	1.260168	1.472340
H	2.694374	-3.598828	1.353200
H	0.400248	-0.993317	-2.765573
H	3.155432	0.110404	3.437510
H	3.788616	-2.282352	3.161748
H	-1.420017	-0.324389	-3.932318
H	-0.334465	0.538649	-5.021955
H	-0.996629	1.356648	-3.600848

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	1.719632
F2	C37	1.328699
F3	C37	1.335277
F4	C37	1.332186
O5	C22	1.219827
O6	C30	1.227304
N7	N9	1.328620
N7	C25	1.410258
N7	C17	1.365121
N8	C22	1.353173
N8	C19	1.398549
N8	H42	1.013977
N9	C18	1.316047
N10	N13	1.301998
N10	N12	1.300523
N10	C21	1.457782
N11	C34	1.325501
N11	C25	1.317164
N12	C33	1.309334
N13	N15	1.291037
N14	C38	1.444384
N14	H49	1.007628
N14	C30	1.334194
N15	C33	1.332063
N16	C36	1.153620
C17	C20	1.369627
C17	C22	1.483906
C18	C20	1.403021
C18	C21	1.488242
C19	C23	1.403102
C19	C24	1.402010
C20	H39	1.077510
C21	H40	1.087660
C21	H41	1.087106
C23	C29	1.497350
C23	C26	1.384401
C24	C27	1.386315
C24	C30	1.501347
C25	C31	1.393295
C26	H43	1.082080
C26	C28	1.390971
C27	C28	1.388712
C27	H44	1.081540
C28	C36	1.423726
C29	H46	1.092982
C29	H45	1.087818
C29	H47	1.089006
C31	C32	1.384810
C32	C35	1.383215
C32	H48	1.081351
C33	C37	1.489224
C34	C35	1.383538
C34	H50	1.082178
C35	H51	1.080332
C38	H52	1.085964
C38	H54	1.089568
C38	H53	1.090407

Solvation input


CPCM Dielectric	-0.08261654Eh
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	-2305.86323536	Eh
Nuclear Repulsion	4622.85227496	Eh
Electronic Energy	-6928.71551032	Eh
One Electron Energy	-12356.01299043	Eh
Two Electron Energy	5427.29748010	Eh
Potential Energy	-4604.04797276	Eh
Kinetic Energy	2298.18473740	Eh
Virial Ratio	2.00334111
Dispersion correction	-0.041457261	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.88005	-38.37807	2.50198
y	3.53162	-5.94209	-2.41047
z	-20.62662	20.62712	0.00050
μ [Debye]			8.83078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2305.86323536	Eh
Final Single Point Energy	-2305.90469262
CPCM Dielectric	-0.08261654	Eh
Nuclear Repulsion	4622.85227496	Eh
Dispersion correction	-0.041457261	Eh

Report data

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