Tetraniliprole_CONF113_water

Title:	Tetraniliprole_CONF113_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347885
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_CONF113_water
Cl	2.709892	1.809697	4.046323
F	-3.881211	0.289302	-2.284334
F	-3.941840	-1.865288	-2.368832
F	-5.628915	-0.777163	-1.611784
O	3.775060	0.530842	0.787757
O	1.823874	1.046394	-2.174433
N	1.197154	1.565958	1.506302
N	2.768786	-1.098711	-0.392806
N	-0.015412	1.676953	2.028019
N	-2.741919	-0.444320	1.434606
N	2.118881	3.473594	0.521863
N	-2.952244	0.047548	0.245798
N	-3.337298	-1.582182	1.647716
N	-0.379211	1.143352	-1.650596
N	-3.977002	-1.874843	0.566697
N	-2.276689	-4.326016	-3.502414
C	1.453327	0.307646	1.063847
C	-0.551472	0.474714	1.940257
C	1.697453	-1.723209	-1.050410
C	0.332939	-0.434743	1.346656
C	-1.925852	0.214256	2.445332
C	2.753358	-0.055006	0.467734
C	1.673545	-3.123272	-1.039371
C	0.697186	-0.991983	-1.705752
C	2.074950	2.680152	1.566923
C	0.634101	-3.776989	-1.682015
C	-0.348114	-1.666299	-2.317274
C	-0.376219	-3.056452	-2.309309
C	2.736992	-3.904569	-0.332500
C	0.771553	0.500526	-1.853073
C	2.808424	2.902725	2.725208
C	3.629754	4.014530	2.783086
C	-3.728092	-0.870260	-0.273224
C	2.911180	4.537785	0.570877
C	3.681165	4.847959	1.678823
C	-1.433165	-3.751648	-2.965050
C	-4.296745	-0.801048	-1.648743
C	-0.573321	2.564159	-1.816079
H	0.167070	-1.482963	1.160611
H	-2.414943	1.142071	2.737407
H	-1.916819	-0.452510	3.305698
H	3.695926	-1.441997	-0.619123
H	0.602622	-4.858758	-1.680632
H	-1.123460	-1.119996	-2.836831
H	3.722731	-3.739048	-0.772594
H	2.802249	-3.626992	0.720301
H	2.530404	-4.971284	-0.386869
H	4.219021	4.222106	3.665595
H	-1.163166	0.621303	-1.288926
H	2.929469	5.167705	-0.308766
H	4.311194	5.725830	1.679897
H	-1.245028	2.765484	-2.650641
H	0.371878	3.058764	-2.011675
H	-1.009915	2.991072	-0.915297

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	1.717488
F2	C37	1.328724
F3	C37	1.333076
F4	C37	1.332897
O5	C22	1.220454
O6	C30	1.228260
N7	C25	1.419728
N7	C17	1.358212
N7	N9	1.324698
N8	H42	1.014225
N8	C22	1.352807
N8	C19	1.403636
N9	C18	1.319258
N10	C21	1.456453
N10	N12	1.303624
N10	N13	1.301776
N11	C34	1.327645
N11	C25	1.312871
N12	C33	1.309082
N13	N15	1.289757
N14	C38	1.443522
N14	H49	1.008923
N14	C30	1.333597
N15	C33	1.332896
N16	C36	1.153339
C17	C22	1.475448
C17	C20	1.373460
C18	C20	1.400592
C18	C21	1.487232
C19	C23	1.400311
C19	C24	1.401677
C20	H39	1.077446
C21	H40	1.088742
C21	H41	1.088526
C23	C26	1.385922
C23	C29	1.497001
C24	C30	1.501605
C24	C27	1.386114
C25	C31	1.388937
C26	H43	1.082228
C26	C28	1.390474
C27	H44	1.081456
C27	C28	1.390460
C28	C36	1.424931
C29	H47	1.087895
C29	H46	1.090733
C29	H45	1.092136
C31	C32	1.383489
C32	C35	1.384429
C32	H48	1.081270
C33	C37	1.490037
C34	C35	1.384424
C34	H50	1.082084
C35	H51	1.080553
C38	H54	1.088245
C38	H53	1.084570
C38	H52	1.090053

Solvation input


CPCM Dielectric	-0.07983598Eh
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	-2305.86588909	Eh
Nuclear Repulsion	4682.69888096	Eh
Electronic Energy	-6988.56477006	Eh
One Electron Energy	-12477.40585084	Eh
Two Electron Energy	5488.84108079	Eh
Potential Energy	-4604.02175731	Eh
Kinetic Energy	2298.15586822	Eh
Virial Ratio	2.00335487
Dispersion correction	-0.039045168	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.55971	-23.11470	1.44501
y	3.20798	-2.24687	0.96111
z	0.03893	2.54398	2.58291
μ [Debye]			7.90952

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2305.86588909	Eh
Final Single Point Energy	-2305.90493426
CPCM Dielectric	-0.07983598	Eh
Nuclear Repulsion	4682.69888096	Eh
Dispersion correction	-0.039045168	Eh

Report data

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