Chlorfenapyr_CONF2_gas

Title:	Chlorfenapyr_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343196
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_CONF2_gas
Br	-3.197459	-1.657572	-0.074285
Cl	6.484282	-0.666314	0.400902
F	-2.218382	2.716625	1.287127
F	-3.032785	2.188223	-0.636130
F	-3.657662	1.136450	1.126001
O	-0.066429	3.031549	-0.764858
N	-0.168998	0.972236	0.400757
N	0.248738	-3.683185	-0.271950
C	0.544127	-0.172663	0.223639
C	-1.517117	0.682593	0.354487
C	-0.350923	-1.210271	0.048999
C	0.409683	2.320978	0.308052
C	-1.651774	-0.660029	0.126082
C	2.004134	-0.258209	0.262304
C	-2.606168	1.689700	0.525186
C	2.731853	0.255872	1.335651
C	2.687228	-0.913256	-0.759318
C	0.478186	2.711488	-2.036345
C	4.109099	0.138222	1.379849
C	4.064614	-1.044132	-0.720192
C	-0.022397	-2.573753	-0.121717
C	4.769386	-0.512160	0.347977
C	-0.256356	1.602899	-2.767681
H	0.168466	2.877607	1.210223
H	1.493523	2.183918	0.266884
H	2.217885	0.732085	2.161286
H	2.140266	-1.323783	-1.597756
H	0.414985	3.632789	-2.616648
H	1.543952	2.466625	-1.939082
H	4.664618	0.536039	2.217461
H	4.585700	-1.556358	-1.516539
H	-1.320239	1.820212	-2.843938
H	0.139135	1.519713	-3.780657
H	-0.141401	0.627264	-2.296282

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	1.850508
Cl2	C22	1.722624
F3	C15	1.336229
F4	C15	1.333860
F5	C15	1.331429
O6	C12	1.372126
O6	C18	1.419762
N7	C12	1.470568
N7	C10	1.379659
N7	C9	1.360409
N8	C21	1.151922
C9	C14	1.463022
C9	C11	1.381392
C10	C13	1.368552
C10	C15	1.493129
C11	C13	1.414539
C11	C21	1.412854
C12	H25	1.093247
C12	H24	1.087168
C14	C17	1.392629
C14	C16	1.394965
C16	C19	1.382968
C16	H26	1.082874
C17	C20	1.384143
C17	H27	1.081979
C18	H29	1.097850
C18	H28	1.090661
C18	C23	1.517687
C19	H30	1.080950
C19	C22	1.386988
C20	H31	1.080775
C20	C22	1.385887
C23	H32	1.088525
C23	H33	1.090621
C23	H34	1.089631

Total SCF energy

	Value	Units
Total Energy	-4096.99767628	Eh
Nuclear Repulsion	2624.27207599	Eh
Electronic Energy	-6721.26975227	Eh
One Electron Energy	-10894.46547326	Eh
Two Electron Energy	4173.19572099	Eh
Potential Energy	-8185.63891683	Eh
Kinetic Energy	4088.64124055	Eh
Virial Ratio	2.00204382
Dispersion correction	-0.020657184	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.20854	-43.11409	1.09444
y	23.45470	-21.78579	1.66892
z	-11.55537	11.37749	-0.17788
μ [Debye]			5.09295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4096.99767628	Eh
Final Single Point Energy	-4097.01833346
Nuclear Repulsion	2624.27207599	Eh
Dispersion correction	-0.020657184	Eh

Report data

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