Chlorfenapyr_CONF23_gas

Title:	Chlorfenapyr_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343195
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_gas
Br	-3.205564	-1.804406	0.503390
Cl	6.487992	-0.967281	-0.055074
F	-3.703913	0.798775	-1.024588
F	-2.886801	2.147359	0.425607
F	-2.243368	2.247839	-1.626737
O	-0.051547	2.873816	0.065549
N	-0.157786	0.655531	-0.476280
N	0.257661	-3.757455	1.121328
C	0.545417	-0.437147	-0.079997
C	-1.510953	0.404749	-0.360461
C	-0.358948	-1.408712	0.296274
C	0.438103	1.930204	-0.817581
C	-1.655214	-0.870732	0.117398
C	2.007569	-0.541381	-0.087362
C	-2.584156	1.406968	-0.640953
C	2.742368	-0.396144	-1.262899
C	2.681364	-0.842521	1.093210
C	0.133783	4.207759	-0.360138
C	4.120080	-0.523083	-1.258076
C	4.058922	-0.977783	1.108029
C	-0.027249	-2.706375	0.746269
C	4.772145	-0.810434	-0.068077
C	-0.633704	5.120762	0.565393
H	1.523205	1.812152	-0.739434
H	0.204328	2.178685	-1.859801
H	2.233969	-0.203752	-2.199567
H	2.125795	-0.967148	2.013107
H	1.201233	4.466614	-0.356822
H	-0.222775	4.330777	-1.391910
H	4.682797	-0.413798	-2.174551
H	4.573711	-1.208848	2.030008
H	-0.282980	5.029363	1.592603
H	-0.502978	6.156901	0.255182
H	-1.697876	4.890775	0.543862

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	1.850492
Cl2	C22	1.723050
F3	C15	1.330763
F4	C15	1.333163
F5	C15	1.339765
O6	C18	1.412431
O6	C12	1.382056
N7	C10	1.381074
N7	C12	1.447882
N7	C9	1.358484
N8	C21	1.151786
C9	C14	1.465881
C9	C11	1.379636
C10	C13	1.369676
C10	C15	1.494953
C11	C13	1.414823
C11	C21	1.412958
C12	H25	1.096639
C12	H24	1.094299
C14	C17	1.392277
C14	C16	1.393883
C16	C19	1.383556
C16	H26	1.082973
C17	C20	1.384262
C17	H27	1.081850
C18	H29	1.098554
C18	C23	1.509708
C18	H28	1.098393
C19	H30	1.080981
C19	C22	1.387032
C20	H31	1.080946
C20	C22	1.385611
C23	H33	1.089451
C23	H32	1.089276
C23	H34	1.088953

Total SCF energy

	Value	Units
Total Energy	-4096.99761229	Eh
Nuclear Repulsion	2572.19054538	Eh
Electronic Energy	-6669.18815767	Eh
One Electron Energy	-10790.63351584	Eh
Two Electron Energy	4121.44535817	Eh
Potential Energy	-8185.62952496	Eh
Kinetic Energy	4088.63191267	Eh
Virial Ratio	2.00204609
Dispersion correction	-0.018032573	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.20445	-41.27111	0.93334
y	37.66302	-35.42330	2.23972
z	-4.74200	3.85327	-0.88872
μ [Debye]			6.56814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4096.99761229	Eh
Final Single Point Energy	-4097.01564486
Nuclear Repulsion	2572.19054538	Eh
Dispersion correction	-0.018032573	Eh

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