Chlorfenapyr_CONF19_octanol

Title:	Chlorfenapyr_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343179
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_CONF19_octanol
Br	-3.236177	-1.870199	0.152858
Cl	6.400500	-0.787254	0.152441
F	-3.863508	1.061511	0.584419
F	-2.475046	2.648434	0.947023
F	-2.919159	2.042701	-1.072469
O	-0.228549	3.096906	-0.637416
N	-0.275328	0.888491	0.202497
N	0.241326	-3.793448	0.165229
C	0.459371	-0.247571	0.201384
C	-1.619631	0.573707	0.221717
C	-0.416277	-1.317563	0.213549
C	0.288721	2.244229	0.311912
C	-1.728033	-0.792504	0.215774
C	1.924740	-0.328728	0.192966
C	-2.712029	1.588642	0.170089
C	2.675915	0.178595	-0.865362
C	2.574492	-0.992046	1.231034
C	0.238023	2.915920	-1.971144
C	4.053669	0.045350	-0.879510
C	3.952168	-1.137794	1.223393
C	-0.052146	-2.678834	0.183434
C	4.680411	-0.612346	0.168147
C	1.585822	3.561372	-2.205403
H	0.043520	2.643986	1.294455
H	1.373049	2.133275	0.260741
H	2.186658	0.665181	-1.698806
H	2.005612	-1.394627	2.059394
H	0.261598	1.852840	-2.235500
H	-0.514673	3.379833	-2.609314
H	4.626553	0.441884	-1.706715
H	4.446186	-1.654147	2.035035
H	2.370699	3.129480	-1.582095
H	1.881076	3.418964	-3.245890
H	1.548193	4.634135	-2.012772

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	1.854692
Cl2	C22	1.729030
F3	C15	1.332457
F4	C15	1.335270
F5	C15	1.339038
O6	C12	1.376899
O6	C18	1.424526
N7	C9	1.352930
N7	C10	1.380800
N7	C12	1.472463
N8	C21	1.152745
C9	C14	1.467639
C9	C11	1.382675
C10	C15	1.492009
C10	C13	1.370518
C11	C13	1.412939
C11	C21	1.409453
C12	H24	1.088724
C12	H25	1.091190
C14	C16	1.393448
C14	C17	1.392750
C16	H26	1.082020
C16	C19	1.384254
C17	C20	1.385385
C17	H27	1.082532
C18	H28	1.095709
C18	H29	1.090425
C18	C23	1.512629
C19	C22	1.386706
C19	H30	1.081528
C20	H31	1.081405
C20	C22	1.385633
C23	H33	1.090902
C23	H34	1.090570
C23	H32	1.091364

Solvation input


CPCM Dielectric	-0.02729659Eh
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	-4097.01897016	Eh
Nuclear Repulsion	2594.63340345	Eh
Electronic Energy	-6691.65237361	Eh
One Electron Energy	-10834.68145350	Eh
Two Electron Energy	4143.02907988	Eh
Potential Energy	-8185.60322938	Eh
Kinetic Energy	4088.58425922	Eh
Virial Ratio	2.00206299
Dispersion correction	-0.019746927	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	49.00723	-47.59549	1.41174
y	31.15374	-28.66636	2.48738
z	-10.96914	10.68880	-0.28034
μ [Debye]			7.30459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4097.01897016	Eh
Final Single Point Energy	-4097.03871709
CPCM Dielectric	-0.02729659	Eh
Nuclear Repulsion	2594.63340345	Eh
Dispersion correction	-0.019746927	Eh

Report data

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