Tetraniliprole_CONF5_water

Title:	Tetraniliprole_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347862
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_CONF5_water
Cl	1.027483	-2.024019	2.130437
F	-5.347939	-0.418900	-1.866686
F	-6.676671	0.815274	-0.713836
F	-5.098717	1.726010	-1.858405
O	1.674051	3.557828	-1.012954
O	-1.135601	-0.589231	-0.725671
N	1.029011	0.967503	1.300167
N	2.250194	1.466771	-1.582502
N	0.015463	0.826947	2.147672
N	-3.236346	1.008957	1.570240
N	3.315700	1.142888	1.413973
N	-3.861208	1.579916	0.581233
N	-3.442475	-0.273775	1.658561
N	-0.511837	0.637515	-2.505213
N	-4.253796	-0.583807	0.704637
N	2.713650	-5.163330	-0.509165
C	0.763364	1.898439	0.338360
C	-0.919026	1.650495	1.727080
C	2.302745	0.069449	-1.473061
C	-0.495403	2.369868	0.598213
C	-2.249945	1.700698	2.391372
C	1.616315	2.361921	-0.784482
C	3.573182	-0.529187	-1.482963
C	1.142586	-0.706857	-1.369492
C	2.270426	0.354436	1.563876
C	3.661236	-1.894118	-1.275594
C	1.259120	-2.068100	-1.132802
C	2.513727	-2.655840	-1.072691
C	4.812771	0.279846	-1.708415
C	-0.262026	-0.190553	-1.491806
C	2.379837	-0.979478	1.953747
C	3.649772	-1.485294	2.178944
C	-4.488363	0.557239	0.057280
C	4.528843	0.649662	1.618609
C	4.746273	-0.659390	2.009203
C	2.624823	-4.042715	-0.768871
C	-5.408994	0.672246	-1.106836
C	-1.828463	1.190259	-2.726514
H	-1.046066	3.101028	0.029582
H	-2.598542	2.722197	2.522674
H	-2.229104	1.211576	3.362033
H	2.900545	1.892450	-2.233611
H	4.633904	-2.367256	-1.243874
H	0.372542	-2.674561	-1.010774
H	4.864365	0.635169	-2.740556
H	4.862501	1.158340	-1.066373
H	5.701582	-0.319745	-1.523950
H	3.777205	-2.518155	2.473292
H	0.232514	0.900003	-3.131502
H	5.356922	1.331659	1.476755
H	5.748432	-1.026937	2.175587
H	-2.557499	0.412315	-2.953631
H	-1.776164	1.867844	-3.573200
H	-2.171952	1.753486	-1.859549

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	1.717890
F2	C37	1.331052
F3	C37	1.334882
F4	C37	1.330994
O5	C22	1.218904
O6	C30	1.228430
N7	C25	1.409434
N7	C17	1.364655
N7	N9	1.328646
N8	H42	1.013954
N8	C19	1.402586
N8	C22	1.356441
N9	C18	1.314686
N10	N12	1.301761
N10	C21	1.457995
N10	N13	1.302187
N11	C34	1.325467
N11	C25	1.317849
N12	C33	1.309091
N13	N15	1.290090
N14	H49	1.007569
N14	C30	1.332327
N14	C38	1.444993
N15	C33	1.332696
N16	C36	1.153740
C17	C20	1.369037
C17	C22	1.484289
C18	C20	1.404028
C18	C21	1.488338
C19	C23	1.404448
C19	C24	1.399767
C20	H39	1.077574
C21	H41	1.087133
C21	H40	1.087300
C23	C26	1.383399
C23	C29	1.497312
C24	C27	1.386573
C24	C30	1.501488
C25	C31	1.394022
C26	H43	1.082104
C26	C28	1.392181
C27	C28	1.386755
C27	H44	1.081067
C28	C36	1.424104
C29	H47	1.087898
C29	H46	1.089240
C29	H45	1.092809
C31	C32	1.385387
C32	H48	1.081518
C32	C35	1.383201
C33	C37	1.488608
C34	H50	1.082108
C34	C35	1.383277
C35	H51	1.080323
C38	H53	1.085695
C38	H54	1.089421
C38	H52	1.090079

Solvation input


CPCM Dielectric	-0.08346719Eh
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	-2305.86307288	Eh
Nuclear Repulsion	4782.02121968	Eh
Electronic Energy	-7087.88429256	Eh
One Electron Energy	-12677.41368389	Eh
Two Electron Energy	5589.52939132	Eh
Potential Energy	-4604.04675411	Eh
Kinetic Energy	2298.18368123	Eh
Virial Ratio	2.00334150
Dispersion correction	-0.044174209	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.38728	-34.92970	4.45758
y	7.79384	-5.42676	2.36708
z	-7.41715	5.95725	-1.45990
μ [Debye]			13.35458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2305.86307288	Eh
Final Single Point Energy	-2305.90724709
CPCM Dielectric	-0.08346719	Eh
Nuclear Repulsion	4782.02121968	Eh
Dispersion correction	-0.044174209	Eh

Report data

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