Pyrifluquinazon_CONF33_water

Title:	Pyrifluquinazon_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351666
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_CONF33_water
F	3.104279	0.119751	-2.017405
F	3.254000	2.742627	-1.070071
F	5.009932	1.511279	-0.981850
F	3.940733	1.972977	0.822164
F	2.625832	-1.841411	-0.281044
F	3.166457	-0.622269	1.406335
F	4.630213	-1.089264	-0.100184
O	-4.378083	-0.304714	0.415772
O	-2.561149	3.410936	0.682996
N	-2.960206	-0.530691	-1.339622
N	-2.683592	1.238566	0.108588
N	-3.410528	-1.792353	-1.706400
N	-3.037529	-2.949181	2.573234
C	-0.832472	0.546342	-1.219717
C	-1.902601	0.063605	-2.144297
C	-1.275950	1.139352	-0.050214
C	1.436179	0.732255	-0.459274
C	2.902635	0.449310	-0.699426
C	0.519507	0.338451	-1.426336
C	-0.373525	1.513904	0.932590
C	0.979529	1.309589	0.724516
C	-3.422806	0.077655	-0.234591
C	3.797801	1.689052	-0.470061
C	3.349672	-0.793168	0.101631
C	-3.268155	2.448906	0.465394
C	-2.577380	-2.869023	-1.159510
C	-2.269367	-2.751587	0.306298
C	-4.761983	2.530965	0.536790
C	-1.067959	-2.222560	0.757127
C	-3.210693	-3.104520	1.268461
C	-0.872563	-2.044423	2.119050
C	-1.888141	-2.415316	2.982168
H	-2.299801	0.881368	-2.753008
H	-1.522701	-0.694259	-2.824636
H	0.832220	-0.145725	-2.340947
H	-0.707514	1.931045	1.871041
H	1.652572	1.602000	1.516750
H	-4.372038	-1.888343	-1.402608
H	-1.645271	-2.903040	-1.726592
H	-3.110524	-3.795320	-1.374359
H	-5.249936	2.111878	-0.341912
H	-5.039006	3.578445	0.622685
H	-5.136112	2.003679	1.412969
H	-0.288324	-1.957130	0.053454
H	-4.157491	-3.535894	0.958288
H	0.048917	-1.625639	2.500620
H	-1.770046	-2.285087	4.051456

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	1.373440
F2	C23	1.328816
F3	C23	1.327702
F4	C23	1.330747
F5	C24	1.330112
F6	C24	1.328543
F7	C24	1.329732
O8	C22	1.217264
O9	C25	1.213553
N10	C22	1.343569
N10	C15	1.455753
N10	N12	1.388923
N11	C22	1.418423
N11	C25	1.390664
N11	C16	1.420041
N12	H38	1.012919
N12	C26	1.467120
N13	C32	1.331665
N13	C30	1.325348
C14	C16	1.384222
C14	C19	1.383386
C14	C15	1.494342
C15	H34	1.086988
C15	H33	1.094090
C16	C20	1.385844
C17	C18	1.512688
C17	C21	1.393988
C17	C19	1.389452
C18	C23	1.546251
C18	C24	1.544437
C19	H35	1.081078
C20	C21	1.384122
C20	H36	1.079928
C21	H37	1.079873
C25	C28	1.497783
C26	C27	1.502417
C26	H40	1.090151
C26	H39	1.091589
C27	C30	1.391551
C27	C29	1.387983
C28	H42	1.086892
C28	H43	1.088895
C28	H41	1.088967
C29	H44	1.083254
C29	C31	1.387352
C30	H45	1.085687
C31	H46	1.081712
C31	C32	1.383450
C32	H47	1.083643

Solvation input


CPCM Dielectric	-0.04910352Eh
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	-1801.67352519	Eh
Nuclear Repulsion	3651.19838940	Eh
Electronic Energy	-5452.87191459	Eh
One Electron Energy	-9741.33815194	Eh
Two Electron Energy	4288.46623735	Eh
Potential Energy	-3596.69053486	Eh
Kinetic Energy	1795.01700968	Eh
Virial Ratio	2.00370833
Dispersion correction	-0.031449948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.72345	54.97336	0.24992
y	-8.85676	7.96907	-0.88769
z	2.30744	-4.26280	-1.95536
μ [Debye]			5.49515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1801.67352519	Eh
Final Single Point Energy	-1801.70497513
CPCM Dielectric	-0.04910352	Eh
Nuclear Repulsion	3651.1983894	Eh
Dispersion correction	-0.031449948	Eh

Report data

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