Tetraniliprole_CONF67_water

Title:	Tetraniliprole_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347859
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_CONF67_water
Cl	2.727627	1.715620	3.936377
F	-3.812433	-1.020367	-2.070796
F	-5.779301	-0.976585	-1.186904
F	-4.724665	0.860344	-1.547187
O	3.657930	1.136189	0.495205
O	1.447504	1.152999	-2.397936
N	1.025930	1.232605	1.551357
N	3.120913	-0.641045	-0.769222
N	-0.087775	0.926401	2.192305
N	-2.676153	-0.748748	1.717136
N	1.183958	3.408652	0.728038
N	-2.740973	-0.883661	0.423259
N	-3.775609	-0.311923	2.258820
N	-0.630386	0.550356	-1.720288
N	-4.620696	-0.142576	1.298214
N	-0.918202	-5.182722	-3.693814
C	1.560688	0.167590	0.898120
C	-0.289207	-0.358753	1.961076
C	2.257613	-1.550577	-1.400213
C	0.721995	-0.892389	1.155763
C	-1.483523	-1.061542	2.499560
C	2.847803	0.277125	0.184899
C	2.671815	-2.886445	-1.461453
C	1.038294	-1.145555	-1.957967
C	1.528767	2.555596	1.664516
C	1.841528	-3.812489	-2.072593
C	0.209558	-2.094012	-2.537034
C	0.613231	-3.423131	-2.595206
C	3.973773	-3.316517	-0.860790
C	0.642111	0.301517	-2.032223
C	2.305331	2.896504	2.763534
C	2.743462	4.203362	2.880551
C	-3.968912	-0.493003	0.190382
C	1.609664	4.662007	0.833552
C	2.386681	5.103464	1.890843
C	-0.234035	-4.394029	-3.203138
C	-4.574193	-0.410949	-1.168246
C	-1.265128	1.844655	-1.803417
H	0.814622	-1.914356	0.828758
H	-1.704575	-0.762405	3.521304
H	-1.336852	-2.139901	2.480366
H	4.086046	-0.647148	-1.080986
H	2.145582	-4.849527	-2.126059
H	-0.736957	-1.805951	-2.974774
H	4.112621	-4.389652	-0.972705
H	4.823447	-2.823470	-1.337317
H	4.018670	-3.080000	0.203046
H	3.351634	4.509882	3.720525
H	-1.182087	-0.203775	-1.339393
H	1.314307	5.340691	0.044488
H	2.708508	6.133750	1.941499
H	-0.538576	2.605842	-2.068282
H	-1.709087	2.110438	-0.845595
H	-2.047448	1.842429	-2.561705

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	1.717085
F2	C37	1.329009
F3	C37	1.331382
F4	C37	1.335075
O5	C22	1.220896
O6	C30	1.227773
N7	C25	1.419843
N7	C17	1.359022
N7	N9	1.320952
N8	H42	1.014256
N8	C22	1.352025
N8	C19	1.403811
N9	C18	1.321235
N10	C21	1.460272
N10	N12	1.302506
N10	N13	1.301169
N11	C34	1.327877
N11	C25	1.312855
N12	C33	1.309458
N13	N15	1.290587
N14	H49	1.009043
N14	C30	1.333594
N14	C38	1.443959
N15	C33	1.332259
N16	C36	1.153639
C17	C22	1.475584
C17	C20	1.375987
C18	C21	1.486697
C18	C20	1.398508
C19	C23	1.399949
C19	C24	1.400668
C20	H39	1.077000
C21	H41	1.088457
C21	H40	1.087340
C23	C26	1.385794
C23	C29	1.496948
C24	C27	1.386251
C24	C30	1.502163
C25	C31	1.388204
C26	H43	1.082014
C26	C28	1.390481
C27	C28	1.390285
C27	H44	1.081890
C28	C36	1.424810
C29	H47	1.090735
C29	H45	1.087852
C29	H46	1.091842
C31	C32	1.383304
C32	C35	1.384557
C32	H48	1.081381
C33	C37	1.489620
C34	C35	1.384379
C34	H50	1.081882
C35	H51	1.080568
C38	H54	1.089509
C38	H52	1.085098
C38	H53	1.088652

Solvation input


CPCM Dielectric	-0.07913260Eh
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	-2305.86737792	Eh
Nuclear Repulsion	4618.60678824	Eh
Electronic Energy	-6924.47416616	Eh
One Electron Energy	-12349.10742252	Eh
Two Electron Energy	5424.63325636	Eh
Potential Energy	-4604.02208329	Eh
Kinetic Energy	2298.15470537	Eh
Virial Ratio	2.00335603
Dispersion correction	-0.037069979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.84924	-24.65102	2.19822
y	-1.38889	0.77285	-0.61604
z	-3.66867	5.73973	2.07106
μ [Debye]			7.83474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2305.86737792	Eh
Final Single Point Energy	-2305.90444789
CPCM Dielectric	-0.0791326	Eh
Nuclear Repulsion	4618.60678824	Eh
Dispersion correction	-0.037069979	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License