Tetraniliprole_CONF142_water

Title:	Tetraniliprole_CONF142_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347877
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_CONF142_water
Cl	2.386126	1.259791	2.899803
F	-6.711458	-1.054055	1.905021
F	-5.509065	-2.678271	1.169239
F	-4.904255	-1.597666	2.936887
O	2.498844	3.651228	0.235982
O	1.511577	2.305639	-2.950340
N	0.407877	0.805485	0.633573
N	3.158360	1.655257	-0.543640
N	-0.921210	0.753291	0.704271
N	-3.620674	1.071142	0.272765
N	0.834710	-1.463965	0.482963
N	-4.091392	0.539522	1.363241
N	-3.878889	0.388049	-0.805316
N	-0.197195	0.856520	-2.691579
N	-4.566159	-0.638440	-0.437243
N	2.690730	-4.453384	-3.364429
C	0.841305	2.022244	0.200842
C	-1.347633	1.932612	0.314227
C	3.021057	0.407641	-1.165618
C	-0.280176	2.784664	-0.000081
C	-2.799445	2.265205	0.253403
C	2.225056	2.494853	-0.037341
C	3.973356	-0.568575	-0.835870
C	2.011709	0.140431	-2.098990
C	1.140710	-0.323470	1.067224
C	3.875338	-1.818223	-1.423520
C	1.924742	-1.124941	-2.660084
C	2.853464	-2.100429	-2.323713
C	5.083301	-0.275714	0.124615
C	1.086020	1.206555	-2.604089
C	2.081229	-0.226291	2.085493
C	2.767839	-1.371191	2.460258
C	-4.682581	-0.525935	0.885478
C	1.486461	-2.557106	0.843263
C	2.472228	-2.558337	1.818912
C	2.761733	-3.399274	-2.900880
C	-5.455548	-1.474999	1.732182
C	-1.215889	1.757130	-3.178589
H	-0.322936	3.796594	-0.367286
H	-3.030267	2.815663	-0.656896
H	-3.101453	2.882955	1.097761
H	4.100596	2.029087	-0.505616
H	4.596221	-2.583983	-1.169098
H	1.156539	-1.349608	-3.387502
H	5.819795	0.400048	-0.317585
H	4.726300	0.199224	1.038165
H	5.603636	-1.190073	0.401612
H	3.512972	-1.332506	3.243115
H	-0.491065	-0.021020	-2.291543
H	1.213346	-3.472617	0.334011
H	2.989877	-3.471006	2.076669
H	-1.142988	2.737272	-2.707815
H	-2.187596	1.333956	-2.942139
H	-1.153062	1.889015	-4.259498

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	1.721773
F2	C37	1.335806
F3	C37	1.329523
F4	C37	1.330521
O5	C22	1.219372
O6	C30	1.228403
N7	N9	1.331989
N7	C25	1.414085
N7	C17	1.362211
N8	C22	1.353631
N8	H42	1.014398
N8	C19	1.400805
N9	C18	1.313305
N10	C21	1.449337
N10	N13	1.302133
N10	N12	1.301281
N11	C25	1.317469
N11	C34	1.322707
N12	C33	1.308801
N13	N15	1.288991
N14	C30	1.332974
N14	C38	1.444304
N14	H49	1.008199
N15	C33	1.332592
N16	C36	1.153719
C17	C20	1.370903
C17	C22	1.481505
C18	C20	1.401516
C18	C21	1.490663
C19	C23	1.403070
C19	C24	1.400488
C20	H39	1.077344
C21	H41	1.088928
C21	H40	1.088544
C23	C29	1.496755
C23	C26	1.384399
C24	C27	1.386923
C24	C30	1.499548
C25	C31	1.389565
C26	C28	1.390760
C26	H43	1.082031
C27	H44	1.081549
C27	C28	1.388253
C28	C36	1.424266
C29	H46	1.089766
C29	H45	1.092986
C29	H47	1.087901
C31	C32	1.386607
C32	C35	1.381313
C32	H48	1.081473
C33	C37	1.488324
C34	H50	1.082631
C34	C35	1.386950
C35	H51	1.080446
C38	H54	1.090736
C38	H53	1.085909
C38	H52	1.089780

Solvation input


CPCM Dielectric	-0.08006831Eh
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	-2305.86242991	Eh
Nuclear Repulsion	4673.19037146	Eh
Electronic Energy	-6979.05280137	Eh
One Electron Energy	-12457.30626530	Eh
Two Electron Energy	5478.25346393	Eh
Potential Energy	-4604.04603264	Eh
Kinetic Energy	2298.18360273	Eh
Virial Ratio	2.00334126
Dispersion correction	-0.041852657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.79263	-31.82100	1.97163
y	7.77211	-7.90256	-0.13045
z	-19.54270	21.19872	1.65601
μ [Debye]			6.55308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2305.86242991	Eh
Final Single Point Energy	-2305.90428257
CPCM Dielectric	-0.08006831	Eh
Nuclear Repulsion	4673.19037146	Eh
Dispersion correction	-0.041852657	Eh

Report data

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