Chlorfenapyr_CONF8_water

Title:	Chlorfenapyr_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343155
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H11BrClF3N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Chlorfenapyr_CONF8_water
Br	-3.238771	-1.987028	0.464986
Cl	6.377918	-0.677194	0.029691
F	-2.705907	2.127799	-1.196405
F	-3.948555	0.910156	0.062369
F	-2.675120	2.403307	0.934100
O	0.204512	2.412329	-1.533167
N	-0.327643	0.790311	0.020058
N	0.235960	-3.857986	0.564596
C	0.428848	-0.325577	0.150483
C	-1.667440	0.458022	0.086065
C	-0.430378	-1.395703	0.319730
C	0.215255	2.122171	-0.169687
C	-1.752793	-0.893762	0.279273
C	1.891285	-0.366522	0.114996
C	-2.749232	1.474241	-0.029698
C	2.615201	0.179236	-0.944637
C	2.573220	-1.015105	1.143436
C	0.241739	3.804024	-1.822317
C	3.996195	0.088889	-0.971767
C	3.953978	-1.114482	1.122651
C	-0.058010	-2.746849	0.455672
C	4.653396	-0.558599	0.063094
C	1.557686	4.463069	-1.463867
H	-0.373803	2.838584	0.406930
H	1.220432	2.120697	0.256480
H	2.106254	0.666335	-1.764840
H	2.028047	-1.432797	1.979938
H	0.061283	3.881216	-2.894489
H	-0.585921	4.311607	-1.312461
H	4.548498	0.512933	-1.798855
H	4.472500	-1.614602	1.928743
H	1.544639	5.499487	-1.802440
H	1.736622	4.474658	-0.387611
H	2.398228	3.963478	-1.947035

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C13	1.854144
Cl2	C22	1.728918
F3	C15	1.337991
F4	C15	1.328550
F5	C15	1.340732
O6	C18	1.421903
O6	C12	1.394053
N7	C9	1.354435
N7	C10	1.381966
N7	C12	1.450721
N8	C21	1.154516
C9	C14	1.463440
C9	C11	1.382781
C10	C15	1.488750
C10	C13	1.368187
C11	C21	1.408096
C11	C13	1.415049
C12	H24	1.092119
C12	H25	1.091788
C14	C16	1.394535
C14	C17	1.394053
C16	H26	1.081215
C16	C19	1.384212
C17	C20	1.384486
C17	H27	1.082320
C18	H29	1.096638
C18	H28	1.089989
C18	C23	1.514775
C19	C22	1.386395
C19	H30	1.081169
C20	H31	1.081096
C20	C22	1.385948
C23	H33	1.091091
C23	H34	1.090666
C23	H32	1.090396

Solvation input


CPCM Dielectric	-0.02801511Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
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	-4097.00899855	Eh
Nuclear Repulsion	2572.54788673	Eh
Electronic Energy	-6669.55688528	Eh
One Electron Energy	-10790.85827157	Eh
Two Electron Energy	4121.30138630	Eh
Potential Energy	-8185.58903319	Eh
Kinetic Energy	4088.58003464	Eh
Virial Ratio	2.00206159
Dispersion correction	-0.018601639	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	48.10954	-47.21925	0.89029
y	37.93629	-34.35012	3.58617
z	-11.14376	11.20867	0.06491
μ [Debye]			9.39347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4097.00899855	Eh
Final Single Point Energy	-4097.02760019
CPCM Dielectric	-0.02801511	Eh
Nuclear Repulsion	2572.54788673	Eh
Dispersion correction	-0.018601639	Eh

Report data

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