Chlorfenapyr_CONF33_water

Title:	Chlorfenapyr_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343159
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_CONF33_water
Br	-3.154770	-1.717040	1.095249
Cl	6.374744	-1.056689	-0.543333
F	-2.594988	2.498250	-0.235189
F	-2.762630	1.402321	-2.073992
F	-3.910808	0.807950	-0.357014
O	0.303112	2.739356	-0.123401
N	-0.305384	0.582926	-0.634138
N	0.341078	-3.483406	1.657900
C	0.465789	-0.404778	-0.118853
C	-1.630565	0.354427	-0.310378
C	-0.368564	-1.296796	0.524703
C	0.221971	1.821857	-1.170065
C	-1.693388	-0.811992	0.400606
C	1.921485	-0.507384	-0.245182
C	-2.725007	1.266869	-0.741986
C	2.541423	-0.564212	-1.492121
C	2.694224	-0.627211	0.907512
C	0.497451	4.071774	-0.577762
C	3.912440	-0.727997	-1.587874
C	4.066442	-0.795639	0.822541
C	0.029244	-2.496711	1.145716
C	4.662713	-0.843800	-0.427329
C	0.357860	5.011643	0.593423
H	1.198330	1.614575	-1.611416
H	-0.423053	2.171277	-1.979724
H	1.954014	-0.498777	-2.398667
H	2.226444	-0.579044	1.882277
H	1.486836	4.174921	-1.038351
H	-0.243701	4.316687	-1.348117
H	4.384692	-0.776246	-2.559109
H	4.657826	-0.884811	1.723088
H	1.107768	4.817764	1.360596
H	0.490030	6.037588	0.250386
H	-0.631045	4.935729	1.046376

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	1.853990
Cl2	C22	1.729112
F3	C15	1.337926
F4	C15	1.339404
F5	C15	1.328508
O6	C12	1.394236
O6	C18	1.421108
N7	C9	1.354912
N7	C10	1.383162
N7	C12	1.449231
N8	C21	1.154617
C9	C14	1.464765
C9	C11	1.380582
C10	C15	1.488838
C10	C13	1.367471
C11	C21	1.408440
C11	C13	1.416190
C12	H25	1.092565
C12	H24	1.091345
C14	C16	1.393703
C14	C17	1.392906
C16	H26	1.082200
C16	C19	1.384082
C17	C20	1.385125
C17	H27	1.082268
C18	H28	1.096204
C18	H29	1.096693
C18	C23	1.508149
C19	C22	1.386789
C19	H30	1.081040
C20	H31	1.081051
C20	C22	1.385653
C23	H34	1.090350
C23	H32	1.090186
C23	H33	1.089819

Solvation input


CPCM Dielectric	-0.03026685Eh
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	-4097.00926704	Eh
Nuclear Repulsion	2566.98488957	Eh
Electronic Energy	-6663.99415661	Eh
One Electron Energy	-10779.98363629	Eh
Two Electron Energy	4115.98947968	Eh
Potential Energy	-8185.59537922	Eh
Kinetic Energy	4088.58611218	Eh
Virial Ratio	2.00206016
Dispersion correction	-0.017760973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.52772	-43.69885	0.82888
y	36.67376	-33.77838	2.89538
z	-11.36554	9.30217	-2.06337
μ [Debye]			9.27940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4097.00926704	Eh
Final Single Point Energy	-4097.02702801
CPCM Dielectric	-0.03026685	Eh
Nuclear Repulsion	2566.98488957	Eh
Dispersion correction	-0.017760973	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License