Pyrifluquinazon_CONF1_water

Title:	Pyrifluquinazon_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351682
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_CONF1_water
F	2.704753	-1.142949	-1.017082
F	2.878672	1.149800	-2.330442
F	4.717486	0.767044	-1.289146
F	3.361597	2.269739	-0.557054
F	4.516888	-1.037196	0.776578
F	2.644242	-1.074000	1.818391
F	3.778456	0.754997	1.707158
O	-4.737024	0.474254	0.637685
O	-2.303201	3.809542	0.502413
N	-3.310440	-0.292112	-0.946101
N	-2.774231	1.622819	0.229920
N	-3.989943	-1.482102	-1.159835
N	-0.324196	-3.697260	-0.399733
C	-1.026558	0.427997	-0.869963
C	-2.131600	-0.036950	-1.761081
C	-1.398473	1.276754	0.159470
C	1.242238	0.456940	-0.082221
C	2.675484	0.016995	-0.281502
C	0.287801	0.016240	-0.992764
C	-0.461827	1.698229	1.090652
C	0.856894	1.298221	0.957819
C	-3.702431	0.571849	0.006956
C	3.432137	1.069664	-1.124747
C	3.419356	-0.334869	1.030152
C	-3.154834	2.955800	0.371180
C	-3.849838	-2.434978	-0.056084
C	-2.404236	-2.688270	0.247995
C	-4.613101	3.296103	0.318911
C	-1.791075	-2.135475	1.364204
C	-1.613824	-3.456924	-0.599360
C	-0.444129	-2.374864	1.586387
C	0.244554	-3.156691	0.674245
H	-2.351679	0.709703	-2.530953
H	-1.868412	-0.960837	-2.267775
H	0.543670	-0.651918	-1.803341
H	-0.742711	2.317400	1.929216
H	1.560227	1.657100	1.694701
H	-4.970040	-1.283985	-1.327124
H	-4.338101	-3.352633	-0.386880
H	-4.359716	-2.114008	0.856153
H	-4.704030	4.377153	0.251899
H	-5.124107	2.963863	1.220985
H	-5.116423	2.849654	-0.537377
H	-2.363924	-1.526210	2.053642
H	-2.054146	-3.909511	-1.482123
H	0.060598	-1.961708	2.448217
H	1.296937	-3.369573	0.818119

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	1.373828
F2	C23	1.329077
F3	C23	1.330687
F4	C23	1.329448
F5	C24	1.327456
F6	C24	1.329826
F7	C24	1.332328
O8	C22	1.215618
O9	C25	1.213003
N10	C22	1.344769
N10	C15	1.455666
N10	N12	1.386897
N11	C16	1.420364
N11	C22	1.419791
N11	C25	1.393432
N12	H38	1.013818
N12	C26	1.464878
N13	C32	1.330083
N13	C30	1.326934
C14	C16	1.385078
C14	C19	1.382810
C14	C15	1.493782
C15	H33	1.094819
C15	H34	1.086082
C16	C20	1.386379
C17	C18	1.512435
C17	C21	1.392094
C17	C19	1.390775
C18	C23	1.546512
C18	C24	1.548415
C19	H35	1.081175
C20	C21	1.384441
C20	H36	1.079564
C21	H37	1.080031
C25	C28	1.498359
C26	H39	1.090833
C26	C27	1.498795
C26	H40	1.093240
C27	C29	1.388334
C27	C30	1.390536
C28	H41	1.086935
C28	H42	1.088691
C28	H43	1.088981
C29	H44	1.083829
C29	C31	1.385978
C30	H45	1.085352
C31	H46	1.080832
C31	C32	1.384753
C32	H47	1.083295

Solvation input


CPCM Dielectric	-0.04248228Eh
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	-1801.67478988	Eh
Nuclear Repulsion	3681.70608799	Eh
Electronic Energy	-5483.38087786	Eh
One Electron Energy	-9803.12687243	Eh
Two Electron Energy	4319.74599457	Eh
Potential Energy	-3596.68613325	Eh
Kinetic Energy	1795.01134338	Eh
Virial Ratio	2.00371220
Dispersion correction	-0.032495255	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.36832	53.56477	-1.80355
y	-5.51285	5.07771	-0.43514
z	1.79413	-1.99409	-0.19997
μ [Debye]			4.74311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1801.67478988	Eh
Final Single Point Energy	-1801.70728513
CPCM Dielectric	-0.04248228	Eh
Nuclear Repulsion	3681.70608799	Eh
Dispersion correction	-0.032495255	Eh

Report data

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