Chlorfenapyr_CONF23_water

Title:	Chlorfenapyr_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343162
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_CONF23_water
Br	-3.184342	-1.785998	0.556056
Cl	6.494951	-1.072307	-0.089725
F	-3.680366	0.777936	-1.012665
F	-2.890369	2.147909	0.429900
F	-2.239604	2.241856	-1.619743
O	-0.074104	2.894707	0.065181
N	-0.134569	0.665802	-0.453463
N	0.235735	-3.750286	1.148544
C	0.569040	-0.421253	-0.057163
C	-1.487970	0.416848	-0.333797
C	-0.338835	-1.391168	0.329406
C	0.458472	1.946968	-0.801989
C	-1.633979	-0.853477	0.153819
C	2.027977	-0.541397	-0.074818
C	-2.565381	1.404367	-0.634067
C	2.761980	-0.311398	-1.237875
C	2.692892	-0.949268	1.079929
C	0.096799	4.230935	-0.387198
C	4.136754	-0.470930	-1.246021
C	4.067594	-1.116708	1.080862
C	-0.021081	-2.687728	0.776777
C	4.777735	-0.872240	-0.083652
C	-0.695903	5.147644	0.510510
H	1.539777	1.852819	-0.687262
H	0.254340	2.176362	-1.851545
H	2.261370	-0.019575	-2.152391
H	2.140050	-1.123475	1.993865
H	1.158845	4.500718	-0.372204
H	-0.245143	4.324830	-1.424491
H	4.696896	-0.291272	-2.153139
H	4.574228	-1.427414	1.984101
H	-0.360403	5.085267	1.545975
H	-0.568308	6.177915	0.180178
H	-1.760381	4.914894	0.475352

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	1.853379
Cl2	C22	1.728842
F3	C15	1.333771
F4	C15	1.338095
F5	C15	1.333820
O6	C18	1.421042
O6	C12	1.390622
N7	C10	1.381301
N7	C9	1.354182
N7	C12	1.454151
N8	C21	1.154640
C9	C14	1.463982
C9	C11	1.383621
C10	C13	1.368508
C10	C15	1.492036
C11	C13	1.413273
C11	C21	1.407898
C12	H24	1.091443
C12	H25	1.093554
C14	C17	1.393525
C14	C16	1.394404
C16	H26	1.082641
C16	C19	1.384023
C17	C20	1.384862
C17	H27	1.082248
C18	H29	1.096229
C18	C23	1.508182
C18	H28	1.095878
C19	C22	1.386726
C19	H30	1.081156
C20	H31	1.081229
C20	C22	1.385698
C23	H33	1.089430
C23	H32	1.090247
C23	H34	1.090194

Solvation input


CPCM Dielectric	-0.03070798Eh
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	-4097.00870969	Eh
Nuclear Repulsion	2572.30975339	Eh
Electronic Energy	-6669.31846308	Eh
One Electron Energy	-10790.68780987	Eh
Two Electron Energy	4121.36934679	Eh
Potential Energy	-8185.59550409	Eh
Kinetic Energy	4088.58679439	Eh
Virial Ratio	2.00205986
Dispersion correction	-0.017988259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.86248	-40.54633	1.31615
y	37.73321	-34.57099	3.16222
z	-5.33206	3.75103	-1.58103
μ [Debye]			9.58886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4097.00870969	Eh
Final Single Point Energy	-4097.02669795
CPCM Dielectric	-0.03070798	Eh
Nuclear Repulsion	2572.30975339	Eh
Dispersion correction	-0.017988259	Eh

Report data

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