Tetraniliprole_CONF14_water

Title:	Tetraniliprole_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347879
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_CONF14_water
Cl	2.505717	1.145699	4.225520
F	-5.282265	-2.110597	-1.864624
F	-3.778851	-3.380945	-0.988765
F	-5.462561	-2.751282	0.186004
O	3.721842	0.122366	0.969979
O	2.353147	1.261222	-2.167280
N	1.316116	1.593156	1.555007
N	2.556011	-1.140084	-0.485737
N	0.084459	1.906538	1.935133
N	-2.824512	0.189442	0.795626
N	2.700038	3.392533	0.994665
N	-3.429377	-0.957608	0.909137
N	-2.850352	0.683508	-0.410016
N	0.192229	1.866777	-1.843191
N	-3.505716	-0.153718	-1.140129
N	-2.869560	-2.772943	-4.149886
C	1.382198	0.359055	0.993012
C	-0.657126	0.859901	1.628879
C	1.448572	-1.453415	-1.292060
C	0.108770	-0.154033	1.042842
C	-2.123699	0.845904	1.891505
C	2.649430	-0.206001	0.489175
C	1.081074	-2.800659	-1.386403
C	0.728017	-0.460499	-1.968817
C	2.375774	2.479735	1.880605
C	-0.034256	-3.136065	-2.139171
C	-0.392679	-0.816462	-2.700826
C	-0.775309	-2.150328	-2.780719
C	1.848465	-3.858013	-0.656076
C	1.173254	0.972844	-1.987844
C	2.984079	2.373729	3.124498
C	3.984940	3.271544	3.449694
C	-3.848363	-1.145862	-0.318618
C	3.664328	4.252591	1.300337
C	4.331797	4.230491	2.513089
C	-1.934318	-2.500245	-3.532375
C	-4.602031	-2.357211	-0.749787
C	0.364281	3.298905	-1.917413
H	-0.231334	-1.119578	0.707108
H	-2.514391	1.856026	1.999915
H	-2.370131	0.287977	2.792682
H	3.409997	-1.656904	-0.664860
H	-0.337935	-4.172211	-2.211041
H	-0.960061	-0.068671	-3.237705
H	2.887121	-3.909362	-0.988398
H	1.862129	-3.667957	0.418069
H	1.403047	-4.837394	-0.817581
H	4.483959	3.222441	4.407773
H	-0.726974	1.533506	-1.590725
H	3.910299	4.989964	0.547695
H	5.109208	4.950822	2.723826
H	-0.197161	3.706878	-2.757708
H	1.411219	3.549967	-2.051760
H	0.005979	3.773013	-1.005689

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	1.717305
F2	C37	1.329059
F3	C37	1.335203
F4	C37	1.330980
O5	C22	1.220272
O6	C30	1.227806
N7	C25	1.419476
N7	C17	1.357649
N7	N9	1.326530
N8	H42	1.014140
N8	C22	1.353400
N8	C19	1.405259
N9	C18	1.318783
N10	N13	1.303204
N10	C21	1.457063
N10	N12	1.301718
N11	C25	1.312721
N11	C34	1.327776
N12	C33	1.310867
N13	N15	1.289773
N14	C38	1.444334
N14	H49	1.009823
N14	C30	1.335085
N15	C33	1.332905
N16	C36	1.153413
C17	C22	1.476149
C17	C20	1.373813
C18	C20	1.399321
C18	C21	1.489968
C19	C24	1.401100
C19	C23	1.399651
C20	H39	1.077342
C21	H41	1.088178
C21	H40	1.088457
C23	C29	1.496751
C23	C26	1.386765
C24	C30	1.501023
C24	C27	1.385102
C25	C31	1.388720
C26	H43	1.082120
C26	C28	1.390115
C27	C28	1.389959
C27	H44	1.081366
C28	C36	1.425037
C29	H46	1.090915
C29	H47	1.087965
C29	H45	1.091733
C31	C32	1.383310
C32	C35	1.384600
C32	H48	1.081363
C33	C37	1.490399
C34	H50	1.081985
C34	C35	1.384475
C35	H51	1.080581
C38	H53	1.084970
C38	H52	1.089842
C38	H54	1.088301

Solvation input


CPCM Dielectric	-0.07821749Eh
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	-2305.86440522	Eh
Nuclear Repulsion	4667.82188649	Eh
Electronic Energy	-6973.68629172	Eh
One Electron Energy	-12448.29408921	Eh
Two Electron Energy	5474.60779750	Eh
Potential Energy	-4604.00855278	Eh
Kinetic Energy	2298.14414756	Eh
Virial Ratio	2.00335934
Dispersion correction	-0.039256806	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.78999	-25.79991	0.99007
y	14.01997	-13.48249	0.53748
z	-5.15234	8.05860	2.90626
μ [Debye]			7.92269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2305.86440522	Eh
Final Single Point Energy	-2305.90366203
CPCM Dielectric	-0.07821749	Eh
Nuclear Repulsion	4667.82188649	Eh
Dispersion correction	-0.039256806	Eh

Report data

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