Tetraniliprole_CONF99_water

Title:	Tetraniliprole_CONF99_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347855
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_CONF99_water
Cl	2.563809	1.821145	4.114048
F	-3.824885	-2.045050	-2.271908
F	-5.537472	-0.801699	-1.912377
F	-3.687723	0.085727	-2.580883
O	3.672142	0.228119	1.100479
O	2.033627	0.878026	-1.987478
N	1.211226	1.637462	1.484397
N	2.581479	-1.324407	-0.104634
N	-0.013109	1.939527	1.890051
N	-2.919025	0.002264	1.297017
N	2.435730	3.358318	0.487051
N	-2.963064	0.250150	0.018125
N	-3.656239	-1.005304	1.665783
N	-0.206051	1.161902	-1.775339
N	-4.225211	-1.458133	0.600725
N	-2.203343	-4.185819	-3.904163
C	1.330070	0.330485	1.138754
C	-0.696726	0.813843	1.825207
C	1.528589	-1.853365	-0.866528
C	0.100979	-0.240813	1.360813
C	-2.125802	0.777780	2.236597
C	2.617729	-0.236015	0.698292
C	1.370473	-3.245526	-0.838281
C	0.689069	-1.052673	-1.654366
C	2.219296	2.633113	1.559663
C	0.385232	-3.823278	-1.622261
C	-0.312353	-1.651520	-2.404334
C	-0.451827	-3.034541	-2.402801
C	2.242313	-4.102917	0.025343
C	0.905883	0.425617	-1.807163
C	2.892378	2.823928	2.759427
C	3.840489	3.828112	2.832368
C	-3.788366	-0.679436	-0.389113
C	3.351429	4.317911	0.550839
C	4.074115	4.589574	1.699834
C	-1.430687	-3.656077	-3.231133
C	-4.210627	-0.857157	-1.804440
C	-0.257941	2.591977	-1.965772
H	-0.185327	-1.269569	1.216528
H	-2.537668	1.784124	2.295797
H	-2.254236	0.300289	3.206508
H	3.475353	-1.793997	-0.200578
H	0.264315	-4.898597	-1.619617
H	-0.955108	-1.054047	-3.036288
H	3.288891	-4.063672	-0.284248
H	2.201463	-3.788024	1.068797
H	1.926919	-5.142867	-0.025120
H	4.386054	4.008807	3.748164
H	-1.068874	0.712275	-1.507077
H	3.510446	4.894623	-0.350826
H	4.807109	5.383509	1.711637
H	-0.844844	2.838620	-2.850389
H	0.739995	2.996733	-2.094722
H	-0.718823	3.072178	-1.104024

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	1.717128
F2	C37	1.333572
F3	C37	1.332383
F4	C37	1.328654
O5	C22	1.220230
O6	C30	1.228411
N7	C25	1.418870
N7	C17	1.357123
N7	N9	1.324687
N8	C22	1.352997
N8	C19	1.403159
N8	H42	1.014264
N9	C18	1.318598
N10	N12	1.303438
N10	C21	1.453767
N10	N13	1.301793
N11	C34	1.327928
N11	C25	1.312731
N12	C33	1.308089
N13	N15	1.289625
N14	C38	1.443631
N14	H49	1.009253
N14	C30	1.333989
N15	C33	1.333035
N16	C36	1.153513
C17	C22	1.474108
C17	C20	1.373447
C18	C20	1.401533
C18	C21	1.487548
C19	C24	1.402352
C19	C23	1.401396
C20	H39	1.077557
C21	H41	1.088678
C21	H40	1.088975
C23	C26	1.385324
C23	C29	1.497021
C24	C30	1.501898
C24	C27	1.387053
C25	C31	1.388842
C26	H43	1.082099
C26	C28	1.389970
C27	H44	1.081422
C27	C28	1.390037
C28	C36	1.424994
C29	H46	1.090698
C29	H47	1.087895
C29	H45	1.092114
C31	C32	1.382975
C32	C35	1.384572
C32	H48	1.081191
C33	C37	1.487629
C34	C35	1.384292
C34	H50	1.082073
C35	H51	1.080626
C38	H54	1.088859
C38	H52	1.089878
C38	H53	1.084588

Solvation input


CPCM Dielectric	-0.07914022Eh
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	-2305.86533150	Eh
Nuclear Repulsion	4678.70880882	Eh
Electronic Energy	-6984.57414032	Eh
One Electron Energy	-12469.49967433	Eh
Two Electron Energy	5484.92553401	Eh
Potential Energy	-4604.03631050	Eh
Kinetic Energy	2298.17097900	Eh
Virial Ratio	2.00334803
Dispersion correction	-0.038737079	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.07876	-22.91019	1.16857
y	3.39408	-2.28102	1.11306
z	0.92738	1.59466	2.52204
μ [Debye]			7.61061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2305.8653315	Eh
Final Single Point Energy	-2305.90406858
CPCM Dielectric	-0.07914022	Eh
Nuclear Repulsion	4678.70880882	Eh
Dispersion correction	-0.038737079	Eh

Report data

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