Pyrifluquinazon_CONF13_water

Title:	Pyrifluquinazon_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351681
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H15F7N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Pyrifluquinazon_CONF13_water
F	2.722884	-1.358846	0.567900
F	2.770288	-0.363164	-2.086952
F	4.605661	-0.621986	-1.011475
F	3.829507	1.353876	-1.333304
F	2.787410	0.385334	2.567450
F	3.330004	2.019536	1.273871
F	4.672395	0.357272	1.544322
O	-4.742859	0.482481	-0.520687
O	-2.390536	3.758575	0.325248
N	-3.300023	-0.578234	0.868132
N	-2.800726	1.552996	0.123436
N	-3.954516	-1.800224	0.826969
N	-0.623026	-1.851934	-2.317095
C	-1.020406	0.173886	0.905452
C	-2.102364	-0.489035	1.692225
C	-1.415734	1.234793	0.105891
C	1.248953	0.437447	0.155571
C	2.688388	-0.020463	0.253339
C	0.300293	-0.234737	0.921268
C	-0.486888	1.891643	-0.685773
C	0.842718	1.502088	-0.643148
C	-3.707963	0.458908	0.116691
C	3.489132	0.094591	-1.067620
C	3.391242	0.700749	1.426728
C	-3.217045	2.870831	0.282365
C	-3.821247	-2.492287	-0.457082
C	-2.381649	-2.598571	-0.857973
C	-4.681408	3.154365	0.435555
C	-1.484706	-3.425014	-0.190087
C	-1.885928	-1.830095	-1.903682
C	-0.162932	-3.450105	-0.600095
C	0.217358	-2.646117	-1.665702
H	-1.820362	-1.496197	1.984037
H	-2.310803	0.072190	2.609022
H	0.564894	-1.078351	1.543972
H	-0.774078	2.691705	-1.350909
H	1.534642	2.054003	-1.262075
H	-4.933761	-1.664943	1.051439
H	-4.387814	-2.016766	-1.262450
H	-4.250513	-3.484662	-0.312170
H	-5.166906	2.500342	1.158776
H	-5.200879	3.048278	-0.516056
H	-4.788933	4.183235	0.770427
H	-1.816785	-4.041460	0.636896
H	-2.556559	-1.167362	-2.442136
H	0.565817	-4.080946	-0.109634
H	1.243800	-2.659426	-2.011811

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C18	1.375285
F2	C23	1.328651
F3	C23	1.327882
F4	C23	1.331256
F5	C24	1.328663
F6	C24	1.329028
F7	C24	1.331600
O8	C22	1.215655
O9	C25	1.213691
N10	C15	1.456528
N10	C22	1.344151
N10	N12	1.386836
N11	C16	1.421184
N11	C22	1.421321
N11	C25	1.391139
N12	H38	1.013710
N12	C26	1.464752
N13	C32	1.327134
N13	C30	1.329025
C14	C16	1.386040
C14	C19	1.382559
C14	C15	1.493020
C15	H34	1.094960
C15	H33	1.085843
C16	C20	1.385979
C17	C21	1.391560
C17	C18	1.513675
C17	C19	1.392149
C18	C23	1.548987
C18	C24	1.546283
C19	H35	1.081415
C20	C21	1.386154
C20	H36	1.079344
C21	H37	1.080018
C25	C28	1.499406
C26	H40	1.090906
C26	H39	1.093497
C26	C27	1.498150
C27	C30	1.389173
C27	C29	1.390535
C28	H43	1.087324
C28	H41	1.089267
C28	H42	1.089343
C29	H44	1.083597
C29	C31	1.384132
C30	H45	1.085769
C31	H46	1.081475
C31	C32	1.387997
C32	H47	1.083306

Solvation input


CPCM Dielectric	-0.04473866Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1801.67458768	Eh
Nuclear Repulsion	3681.89348032	Eh
Electronic Energy	-5483.56806800	Eh
One Electron Energy	-9804.25899715	Eh
Two Electron Energy	4320.69092915	Eh
Potential Energy	-3596.66738680	Eh
Kinetic Energy	1794.99279912	Eh
Virial Ratio	2.00372246
Dispersion correction	-0.032275575	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.07456	53.59091	-1.48365
y	-8.30529	6.17673	-2.12856
z	-0.92489	2.67002	1.74513
μ [Debye]			7.94794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1801.67458768	Eh
Final Single Point Energy	-1801.70686325
CPCM Dielectric	-0.04473866	Eh
Nuclear Repulsion	3681.89348032	Eh
Dispersion correction	-0.032275575	Eh

Report data

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