Chlorfenapyr_CONF17_water

Title:	Chlorfenapyr_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343166
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_CONF17_water
Br	-3.170299	-1.704183	1.246262
Cl	6.336506	-0.952725	-0.663891
F	-2.580669	2.524729	-0.295499
F	-2.919855	1.231902	-1.975306
F	-3.942168	0.871761	-0.122944
O	0.346055	2.779205	-0.340713
N	-0.352588	0.593903	-0.528507
N	0.340010	-3.412251	1.858709
C	0.431402	-0.395956	-0.035971
C	-1.671900	0.360146	-0.191403
C	-0.393708	-1.291713	0.619582
C	0.144915	1.745017	-1.252237
C	-1.720432	-0.809103	0.516354
C	1.883376	-0.491613	-0.202421
C	-2.778861	1.248692	-0.642088
C	2.741847	0.547142	0.156400
C	2.424348	-1.678106	-0.696488
C	0.657267	4.009906	-0.979375
C	4.111854	0.409856	0.012341
C	3.793391	-1.827210	-0.838140
C	0.015818	-2.455971	1.298605
C	4.626233	-0.777756	-0.483952
C	0.917091	5.053134	0.078090
H	1.069726	1.448170	-1.754678
H	-0.566022	2.017039	-2.036167
H	2.350133	1.468619	0.563684
H	1.775245	-2.491132	-0.994698
H	1.537358	3.891212	-1.622177
H	-0.175803	4.314298	-1.623968
H	4.767808	1.222017	0.293579
H	4.199371	-2.750038	-1.228387
H	1.132985	6.008042	-0.399433
H	0.050876	5.192456	0.724594
H	1.773863	4.789026	0.697775

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	1.853658
Cl2	C22	1.728591
F3	C15	1.337039
F4	C15	1.340758
F5	C15	1.328484
O6	C18	1.421044
O6	C12	1.393154
N7	C9	1.355379
N7	C10	1.381617
N7	C12	1.447880
N8	C21	1.154681
C9	C11	1.383090
C9	C14	1.464611
C10	C13	1.367632
C10	C15	1.489293
C11	C21	1.408645
C11	C13	1.415544
C12	H25	1.092691
C12	H24	1.093545
C14	C16	1.394538
C14	C17	1.394460
C16	H26	1.080944
C16	C19	1.384384
C17	C20	1.384405
C17	H27	1.082255
C18	C23	1.508000
C18	H28	1.096286
C18	H29	1.096431
C19	C22	1.386115
C19	H30	1.081192
C20	H31	1.081075
C20	C22	1.385795
C23	H34	1.089872
C23	H32	1.089260
C23	H33	1.089819

Solvation input


CPCM Dielectric	-0.02809191Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4097.01058859	Eh
Nuclear Repulsion	2565.97579407	Eh
Electronic Energy	-6662.98638266	Eh
One Electron Energy	-10777.75456938	Eh
Two Electron Energy	4114.76818672	Eh
Potential Energy	-8185.58941419	Eh
Kinetic Energy	4088.57882560	Eh
Virial Ratio	2.00206227
Dispersion correction	-0.018087642	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.47623	-45.63370	0.84253
y	36.33722	-33.58907	2.74815
z	-15.34947	13.07679	-2.27268
μ [Debye]			9.31396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4097.01058859	Eh
Final Single Point Energy	-4097.02867623
CPCM Dielectric	-0.02809191	Eh
Nuclear Repulsion	2565.97579407	Eh
Dispersion correction	-0.018087642	Eh

Report data

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