Chlorfenapyr_CONF28_gas

Title:	Chlorfenapyr_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343193
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_CONF28_gas
Br	-3.349153	-1.887361	-0.003793
Cl	6.297962	-0.270836	0.351759
F	-4.013928	1.069926	0.129529
F	-2.757261	2.340738	1.325490
F	-2.655343	2.438171	-0.820915
O	0.737500	2.289468	-1.060063
N	-0.406157	0.864397	0.319559
N	0.156551	-3.808495	0.096274
C	0.333313	-0.272777	0.284876
C	-1.744882	0.548129	0.212469
C	-0.529579	-1.338776	0.176753
C	0.215616	2.168540	0.216710
C	-1.846559	-0.814586	0.131345
C	1.800745	-0.278427	0.318508
C	-2.801471	1.595061	0.209219
C	2.495977	0.042001	1.480253
C	2.514451	-0.613293	-0.827530
C	1.819411	3.193044	-1.155783
C	3.880893	0.047356	1.496348
C	3.898531	-0.617699	-0.821535
C	-0.154795	-2.700572	0.134753
C	4.573982	-0.279226	0.340835
C	2.395573	3.110121	-2.549588
H	-0.515199	2.944231	0.452313
H	1.001497	2.225193	0.978940
H	1.953468	0.274371	2.388212
H	1.982226	-0.868956	-1.733812
H	1.490746	4.218618	-0.940301
H	2.588822	2.935766	-0.413645
H	4.417079	0.292205	2.402278
H	4.448083	-0.882608	-1.713993
H	1.652006	3.368843	-3.302525
H	3.230507	3.802884	-2.648667
H	2.765126	2.106571	-2.758957

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	1.851188
Cl2	C22	1.724035
F3	C15	1.323695
F4	C15	1.343149
F5	C15	1.339165
O6	C12	1.384607
O6	C18	1.412849
N7	C9	1.356902
N7	C10	1.379739
N7	C12	1.448437
N8	C21	1.151482
C9	C11	1.375728
C9	C14	1.467828
C10	C13	1.368909
C10	C15	1.487433
C11	C21	1.413052
C11	C13	1.418194
C12	H24	1.091465
C12	H25	1.096272
C14	C16	1.391285
C14	C17	1.391012
C16	C19	1.385020
C16	H26	1.082913
C17	C20	1.384100
C17	H27	1.081653
C18	H29	1.099524
C18	C23	1.510474
C18	H28	1.098297
C19	H30	1.080812
C19	C22	1.386448
C20	H31	1.081048
C20	C22	1.386327
C23	H32	1.089377
C23	H34	1.089733
C23	H33	1.089427

Total SCF energy

	Value	Units
Total Energy	-4096.99777716	Eh
Nuclear Repulsion	2586.25654088	Eh
Electronic Energy	-6683.25431804	Eh
One Electron Energy	-10818.52995123	Eh
Two Electron Energy	4135.27563319	Eh
Potential Energy	-8185.64229050	Eh
Kinetic Energy	4088.64451334	Eh
Virial Ratio	2.00204304
Dispersion correction	-0.019377489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	54.94914	-53.93866	1.01048
y	31.73261	-29.48270	2.24992
z	-7.86602	8.01464	0.14862
μ [Debye]			6.28050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4096.99777716	Eh
Final Single Point Energy	-4097.01715465
Nuclear Repulsion	2586.25654088	Eh
Dispersion correction	-0.019377489	Eh

Report data

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