Tetraniliprole_CONF206_water

Title:	Tetraniliprole_CONF206_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347873
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_CONF206_water
Cl	3.058998	-0.588265	3.087090
F	-6.808454	2.672616	0.246043
F	-4.949635	3.664578	-0.193489
F	-5.716315	2.155129	-1.530524
O	2.368243	0.495555	-0.237518
O	-0.621679	-3.009066	-1.560849
N	0.688284	0.964550	2.047587
N	1.545018	-1.622533	-0.324640
N	-0.419286	1.165405	2.750423
N	-3.666871	0.501964	1.837371
N	1.746417	3.025595	2.169782
N	-3.986777	1.706262	1.459369
N	-4.264712	-0.441801	1.167741
N	-0.771886	-1.785542	-3.443717
N	-5.030096	0.141824	0.309566
N	4.531457	-3.353454	-6.127352
C	0.548318	-0.045639	1.149957
C	-1.290408	0.285884	2.300117
C	2.196679	-2.008578	-1.513397
C	-0.734026	-0.512228	1.287801
C	-2.668183	0.216489	2.858905
C	1.583695	-0.356483	0.143933
C	3.591612	-2.033932	-1.587349
C	1.407717	-2.363048	-2.617694
C	1.844695	1.726209	2.343757
C	4.175209	-2.386423	-2.799455
C	2.008309	-2.720690	-3.810657
C	3.397211	-2.719090	-3.900180
C	4.472023	-1.737412	-0.413994
C	-0.084219	-2.413623	-2.494347
C	2.994448	1.111689	2.825814
C	4.096164	1.899855	3.109709
C	-4.844546	1.447040	0.505259
C	2.795918	3.784078	2.457010
C	3.993976	3.266413	2.918936
C	4.024826	-3.072117	-5.130409
C	-5.581746	2.496807	-0.251156
C	-2.217818	-1.788610	-3.471360
H	-1.218350	-1.287695	0.715336
H	-2.801045	0.931750	3.666799
H	-2.891551	-0.777937	3.240464
H	0.781830	-2.214618	-0.025048
H	5.254313	-2.416908	-2.877974
H	1.412537	-3.008060	-4.666789
H	4.726975	-0.678859	-0.360902
H	4.001239	-2.013099	0.527748
H	5.405832	-2.291576	-0.497735
H	5.009170	1.456437	3.482751
H	-0.276618	-1.305117	-4.178369
H	2.676472	4.849124	2.307543
H	4.829574	3.917757	3.130500
H	-2.632706	-1.410742	-2.536099
H	-2.616834	-2.788235	-3.650268
H	-2.546117	-1.138824	-4.277965

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	1.721126
F2	C37	1.335263
F3	C37	1.329127
F4	C37	1.331028
O5	C22	1.219422
O6	C30	1.230786
N7	C17	1.358607
N7	N9	1.327039
N7	C25	1.416025
N8	C19	1.409552
N8	C22	1.350533
N8	H42	1.011324
N9	C18	1.317265
N10	N12	1.302136
N10	C21	1.456848
N10	N13	1.302502
N11	C25	1.314660
N11	C34	1.326367
N12	C33	1.308927
N13	N15	1.289533
N14	C30	1.329915
N14	C38	1.446199
N14	H49	1.007875
N15	C33	1.332784
N16	C36	1.153135
C17	C20	1.371537
C17	C22	1.476724
C18	C21	1.488396
C18	C20	1.404040
C19	C24	1.402705
C19	C23	1.397122
C20	H39	1.078719
C21	H40	1.087172
C21	H41	1.088285
C23	C26	1.390696
C23	C29	1.496599
C24	C27	1.382671
C24	C30	1.497880
C25	C31	1.389945
C26	H43	1.082386
C26	C28	1.388360
C27	C28	1.391785
C27	H44	1.081891
C28	C36	1.425480
C29	H45	1.090116
C29	H46	1.088356
C29	H47	1.089087
C31	C32	1.384045
C32	H48	1.081369
C32	C35	1.383589
C33	C37	1.489174
C34	H50	1.082096
C34	C35	1.384448
C35	H51	1.080385
C38	H52	1.090701
C38	H53	1.091088
C38	H54	1.086560

Solvation input


CPCM Dielectric	-0.07052494Eh
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	-2305.87395898	Eh
Nuclear Repulsion	4336.21012085	Eh
Electronic Energy	-6642.08407984	Eh
One Electron Energy	-11784.93544012	Eh
Two Electron Energy	5142.85136028	Eh
Potential Energy	-4604.03342378	Eh
Kinetic Energy	2298.15946479	Eh
Virial Ratio	2.00335681
Dispersion correction	-0.030435503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.03857	-28.41707	1.62150
y	-16.64319	16.67441	0.03122
z	-8.40501	10.13061	1.72560
μ [Debye]			6.01925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2305.87395898	Eh
Final Single Point Energy	-2305.90439449
CPCM Dielectric	-0.07052494	Eh
Nuclear Repulsion	4336.21012085	Eh
Dispersion correction	-0.030435503	Eh

Report data

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