Chlorfenapyr_CONF10_gas

Title:	Chlorfenapyr_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343201
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_CONF10_gas
Br	-3.208629	-1.745046	-0.153468
Cl	6.455056	-0.784914	0.610450
F	-3.719290	1.041423	1.002642
F	-2.266574	2.577212	1.351858
F	-2.959269	2.172408	-0.652863
O	-0.110690	2.983840	-0.626545
N	-0.190055	0.876136	0.431610
N	0.232748	-3.759731	-0.364196
C	0.525822	-0.264624	0.240246
C	-1.537902	0.589688	0.350130
C	-0.366660	-1.296546	0.023906
C	0.389947	2.226163	0.403011
C	-1.668599	-0.747666	0.089308
C	1.983686	-0.354193	0.323148
C	-2.621002	1.604225	0.506449
C	2.698965	-0.998071	-0.683331
C	2.676446	0.141968	1.427721
C	0.275305	2.562911	-1.923813
C	4.073619	-1.135284	-0.598728
C	4.050784	0.017393	1.517775
C	-0.036999	-2.654858	-0.181000
C	4.743661	-0.621674	0.500333
C	-0.202199	3.590279	-2.922006
H	0.167045	2.742252	1.334120
H	1.473090	2.090192	0.330665
H	2.179857	-1.394559	-1.545736
H	2.136651	0.608190	2.242525
H	1.367349	2.453980	-1.973092
H	-0.158026	1.582794	-2.158147
H	4.619653	-1.638440	-1.384050
H	4.578710	0.400769	2.379618
H	0.246181	4.565241	-2.734406
H	0.071249	3.281251	-3.930349
H	-1.285570	3.696522	-2.884658

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	1.850783
Cl2	C22	1.722686
F3	C15	1.330109
F4	C15	1.336802
F5	C15	1.334639
O6	C12	1.372843
O6	C18	1.417419
N7	C10	1.380356
N7	C12	1.469623
N7	C9	1.360306
N8	C21	1.151985
C9	C14	1.462964
C9	C11	1.381373
C10	C13	1.368804
C10	C15	1.492256
C11	C13	1.414423
C11	C21	1.412683
C12	H25	1.094039
C12	H24	1.087657
C14	C16	1.392553
C14	C17	1.395053
C16	C19	1.384073
C16	H26	1.081859
C17	C20	1.382908
C17	H27	1.082888
C18	H28	1.098569
C18	H29	1.096958
C18	C23	1.509929
C19	H30	1.080763
C19	C22	1.385888
C20	H31	1.080952
C20	C22	1.386966
C23	H32	1.089399
C23	H33	1.089508
C23	H34	1.089209

Total SCF energy

	Value	Units
Total Energy	-4097.00022029	Eh
Nuclear Repulsion	2596.67927034	Eh
Electronic Energy	-6693.67949062	Eh
One Electron Energy	-10839.31257434	Eh
Two Electron Energy	4145.63308372	Eh
Potential Energy	-8185.64105896	Eh
Kinetic Energy	4088.64083867	Eh
Virial Ratio	2.00204454
Dispersion correction	-0.019071142	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.83552	-42.79507	1.04045
y	29.17473	-27.46447	1.71026
z	-10.58191	10.47210	-0.10981
μ [Debye]			5.09603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4097.00022029	Eh
Final Single Point Energy	-4097.01929143
Nuclear Repulsion	2596.67927034	Eh
Dispersion correction	-0.019071142	Eh

Report data

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