epyrifenacil_CONF7_water

Title:	epyrifenacil_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364211
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H16ClF4N3O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
epyrifenacil_CONF7_water
Cl	4.833337	-2.101545	-0.892345
F	0.029549	-3.568453	-1.228899
F	-5.690931	-1.816537	1.133150
F	-5.119842	0.051171	2.057756
F	-5.569639	-0.030187	-0.036282
O	3.675322	0.070209	0.566239
O	-0.677084	-2.182533	2.286055
O	-1.151784	-0.645974	-1.942077
O	2.389519	1.806636	-1.096446
O	-0.436942	3.713511	-2.106147
O	-0.272290	2.106466	-0.552991
N	-0.924922	-1.414602	0.177391
N	-2.762768	-1.556939	1.633838
N	2.386545	3.456854	0.508417
C	0.467399	-1.598138	-0.040073
C	-3.536887	-0.980366	0.657560
C	-1.412006	-1.746843	1.427445
C	-1.670853	-0.889173	-0.869955
C	-3.054284	-0.657611	-0.552082
C	1.373973	-0.667934	0.437142
C	0.915498	-2.684788	-0.764780
C	-3.246639	-1.910555	2.973436
C	2.722683	-0.808704	0.161159
C	-4.993648	-0.692608	0.959034
C	2.257513	-2.863054	-1.026001
C	3.155373	-1.916608	-0.564622
C	3.314213	1.321138	0.995010
C	2.682106	2.235843	0.139812
C	3.641144	1.729990	2.266187
C	3.339719	3.033241	2.652003
C	1.628998	2.654629	-1.925382
C	2.709902	3.851900	1.740719
C	0.206293	2.783170	-1.428676
C	-1.838350	3.922473	-1.836519
C	-2.706642	2.946852	-2.593808
H	-3.668953	-0.211244	-1.317167
H	1.009306	0.165041	1.024064
H	-3.110508	-1.084349	3.667745
H	-4.286542	-2.207092	2.951730
H	-2.688713	-2.767436	3.332155
H	2.594802	-3.720309	-1.593131
H	4.132572	1.043497	2.943588
H	3.584968	3.392305	3.640874
H	2.084572	3.639125	-2.044422
H	1.611611	2.175257	-2.906128
H	2.452025	4.871259	1.998183
H	-2.028229	4.942468	-2.164166
H	-2.021635	3.875713	-0.762971
H	-2.538933	3.015811	-3.668400
H	-2.542192	1.915918	-2.281431
H	-3.753021	3.187033	-2.403988

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	C26	1.719642
F2	C21	1.334607
F3	C24	1.334068
F4	C24	1.332787
F5	C24	1.327110
O6	C27	1.370791
O6	C23	1.357976
O7	C17	1.211259
O8	C18	1.215740
O9	C28	1.340955
O9	C31	1.408765
O10	C34	1.442328
O10	C33	1.318428
O11	C33	1.205734
N12	C18	1.389036
N12	C17	1.382125
N12	C15	1.421103
N13	C22	1.467548
N13	C16	1.372886
N13	C17	1.379572
N14	C32	1.333863
N14	C28	1.309234
C15	C20	1.383796
C15	C21	1.380870
C16	C19	1.341756
C16	C24	1.515204
C18	C19	1.438244
C19	H36	1.078154
C20	C23	1.383836
C20	H37	1.082269
C21	C25	1.378775
C22	H38	1.087756
C22	H39	1.081575
C22	H40	1.083608
C23	C26	1.393352
C25	H41	1.081798
C25	C26	1.383757
C27	C29	1.374749
C27	C28	1.402715
C29	C30	1.392183
C29	H42	1.082426
C30	H43	1.080250
C30	C32	1.377429
C31	H44	1.091307
C31	C33	1.512392
C31	H45	1.091770
C32	H46	1.082535
C34	H48	1.090085
C34	H47	1.088024
C34	C35	1.509720
C35	H49	1.089784
C35	H51	1.090242
C35	H50	1.089701

Solvation input


CPCM Dielectric	-0.05264029Eh
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	-2285.31361370	Eh
Nuclear Repulsion	4219.00843150	Eh
Electronic Energy	-6504.32204520	Eh
One Electron Energy	-11539.14433283	Eh
Two Electron Energy	5034.82228763	Eh
Potential Energy	-4563.06199298	Eh
Kinetic Energy	2277.74837928	Eh
Virial Ratio	2.00332137
Dispersion correction	-0.031059961	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.85942	-2.64061	-1.78119
y	28.42209	-26.90590	1.51619
z	-0.73171	1.98031	1.24859
μ [Debye]			6.73958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.3136137	Eh
Final Single Point Energy	-2285.34467366
CPCM Dielectric	-0.05264029	Eh
Nuclear Repulsion	4219.0084315	Eh
Dispersion correction	-0.031059961	Eh

Report data

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