Chlorfenapyr_CONF23_octanol

Title:	Chlorfenapyr_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343177
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_octanol
Br	-3.188236	-1.797801	0.541583
Cl	6.491929	-1.071137	-0.114551
F	-3.677495	0.754315	-1.053960
F	-2.917096	2.135896	0.394127
F	-2.238031	2.225532	-1.646186
O	-0.101355	2.892491	0.055900
N	-0.140758	0.664970	-0.449159
N	0.243003	-3.747112	1.158991
C	0.564811	-0.417162	-0.043320
C	-1.493084	0.408965	-0.342696
C	-0.340681	-1.390392	0.340654
C	0.447700	1.947499	-0.797749
C	-1.637284	-0.860304	0.150417
C	2.024648	-0.532989	-0.064490
C	-2.572657	1.389989	-0.660823
C	2.748734	-0.320497	-1.237447
C	2.700484	-0.923740	1.090043
C	0.104487	4.229036	-0.374280
C	4.123153	-0.481081	-1.256474
C	4.075130	-1.092445	1.080344
C	-0.017673	-2.686382	0.790401
C	4.775397	-0.866513	-0.094257
C	-0.678140	5.151759	0.526266
H	1.529088	1.859947	-0.670184
H	0.253993	2.168438	-1.852246
H	2.239473	-0.044650	-2.152846
H	2.156540	-1.086047	2.011790
H	1.172615	4.476325	-0.341752
H	-0.221129	4.347053	-1.415271
H	4.674489	-0.316435	-2.172505
H	4.589560	-1.391888	1.983725
H	-0.357815	5.066017	1.565285
H	-0.521323	6.183870	0.213154
H	-1.747808	4.946386	0.474763

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	1.854013
Cl2	C22	1.728804
F3	C15	1.333906
F4	C15	1.337137
F5	C15	1.334559
O6	C18	1.419077
O6	C12	1.386790
N7	C10	1.380456
N7	C9	1.354084
N7	C12	1.453506
N8	C21	1.152805
C9	C14	1.464578
C9	C11	1.383665
C10	C13	1.369306
C10	C15	1.493014
C11	C13	1.413635
C11	C21	1.409325
C12	H24	1.092400
C12	H25	1.094669
C14	C17	1.393695
C14	C16	1.394733
C16	H26	1.083233
C16	C19	1.383899
C17	C20	1.384994
C17	H27	1.082514
C18	H29	1.097094
C18	C23	1.508279
C18	H28	1.096863
C19	C22	1.387346
C19	H30	1.081754
C20	H31	1.081851
C20	C22	1.386040
C23	H33	1.089901
C23	H32	1.090651
C23	H34	1.090422

Solvation input


CPCM Dielectric	-0.02603668Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4097.01962258	Eh
Nuclear Repulsion	2571.36246593	Eh
Electronic Energy	-6668.38208851	Eh
One Electron Energy	-10788.81356803	Eh
Two Electron Energy	4120.43147952	Eh
Potential Energy	-8185.60369697	Eh
Kinetic Energy	4088.58407439	Eh
Virial Ratio	2.00206320
Dispersion correction	-0.017951012	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.98383	-40.69633	1.28750
y	37.91325	-34.85322	3.06003
z	-4.99551	3.55203	-1.44348
μ [Debye]			9.20154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4097.01962258	Eh
Final Single Point Energy	-4097.03757359
CPCM Dielectric	-0.02603668	Eh
Nuclear Repulsion	2571.36246593	Eh
Dispersion correction	-0.017951012	Eh

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