Tetraniliprole_CONF8_water

Title:	Tetraniliprole_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347856
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_CONF8_water
Cl	-0.359093	-1.581170	0.918261
F	-3.216453	-2.093623	-0.268462
F	-3.983606	-2.631117	1.673656
F	-5.307960	-1.844749	0.168568
O	2.718493	3.830674	-0.577749
O	0.849989	1.937051	-3.196887
N	0.706590	1.323392	0.882277
N	3.018177	1.700498	-1.209549
N	-0.551731	1.388247	1.298712
N	-3.217348	1.557247	1.258499
N	2.735787	0.749667	1.804195
N	-3.321717	0.573299	0.411900
N	-3.581892	1.250753	2.471238
N	-0.838367	0.827075	-2.205643
N	-3.968534	0.020948	2.442518
N	1.369111	-4.798747	-1.832816
C	1.027029	2.373855	0.074567
C	-1.063858	2.461055	0.741003
C	2.669491	0.365212	-1.435805
C	-0.105927	3.141405	-0.025447
C	-2.509094	2.782165	0.937847
C	2.319715	2.678446	-0.586688
C	3.644061	-0.607053	-1.166736
C	1.408916	0.003167	-1.933534
C	1.556846	0.326088	1.398258
C	3.301484	-1.941760	-1.301761
C	1.088091	-1.340423	-2.049135
C	2.024990	-2.309337	-1.712937
C	5.032069	-0.226142	-0.754309
C	0.452100	1.019758	-2.484392
C	1.162772	-1.009022	1.479483
C	2.063648	-1.919608	2.005814
C	-3.792344	-0.373678	1.180178
C	3.601240	-0.129580	2.289441
C	3.307321	-1.475234	2.417615
C	1.669437	-3.686092	-1.784768
C	-4.082079	-1.748016	0.684816
C	-1.858145	1.734359	-2.678798
H	-0.235862	4.035461	-0.612593
H	-2.941034	3.216597	0.038605
H	-2.673168	3.476171	1.760662
H	3.951509	1.979042	-1.490737
H	4.032020	-2.704921	-1.067246
H	0.121735	-1.644209	-2.427679
H	5.589393	0.184194	-1.600045
H	5.044420	0.527171	0.031876
H	5.578535	-1.095531	-0.394728
H	1.797231	-2.965099	2.079606
H	-1.099200	0.137141	-1.518017
H	4.561548	0.260060	2.600520
H	4.033092	-2.162627	2.827287
H	-1.954002	1.695601	-3.763816
H	-1.649061	2.764366	-2.389598
H	-2.807024	1.439388	-2.244391

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	1.719999
F2	C37	1.333226
F3	C37	1.329424
F4	C37	1.333662
O5	C22	1.219317
O6	C30	1.227759
N7	C17	1.363286
N7	N9	1.327025
N7	C25	1.408470
N8	H42	1.013786
N8	C19	1.398486
N8	C22	1.353583
N9	C18	1.313100
N10	C21	1.450815
N10	N12	1.302220
N10	N13	1.302907
N11	C34	1.325725
N11	C25	1.316855
N12	C33	1.307098
N13	N15	1.289472
N14	C30	1.334216
N14	H49	1.008401
N14	C38	1.444641
N15	C33	1.334269
N16	C36	1.153475
C17	C22	1.483601
C17	C20	1.372124
C18	C20	1.402838
C18	C21	1.493508
C19	C24	1.402804
C19	C23	1.402670
C20	H39	1.077478
C21	H40	1.088090
C21	H41	1.088848
C23	C29	1.497249
C23	C26	1.384570
C24	C27	1.386191
C24	C30	1.500799
C25	C31	1.394421
C26	H43	1.082171
C26	C28	1.390545
C27	C28	1.389102
C27	H44	1.081400
C28	C36	1.423739
C29	H45	1.092820
C29	H46	1.088908
C29	H47	1.088008
C31	C32	1.384835
C32	C35	1.383391
C32	H48	1.081423
C33	C37	1.489340
C34	H50	1.082026
C34	C35	1.383330
C35	H51	1.080317
C38	H53	1.090077
C38	H52	1.089933
C38	H54	1.084476

Solvation input


CPCM Dielectric	-0.07700993Eh
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	-2305.85953082	Eh
Nuclear Repulsion	4884.51841738	Eh
Electronic Energy	-7190.37794820	Eh
One Electron Energy	-12879.60560948	Eh
Two Electron Energy	5689.22766128	Eh
Potential Energy	-4604.06522185	Eh
Kinetic Energy	2298.20569103	Eh
Virial Ratio	2.00333035
Dispersion correction	-0.045080420	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.18507	-30.51831	1.66677
y	17.17134	-17.07073	0.10061
z	-10.62095	11.20258	0.58163
μ [Debye]			4.49441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2305.85953082	Eh
Final Single Point Energy	-2305.90461124
CPCM Dielectric	-0.07700993	Eh
Nuclear Repulsion	4884.51841738	Eh
Dispersion correction	-0.045080420	Eh

Report data

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