Chlorfenapyr_CONF33_octanol

Title:	Chlorfenapyr_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343174
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_CONF33_octanol
Br	-3.165681	-1.684565	1.114053
Cl	6.374743	-1.052323	-0.590354
F	-2.615845	2.495008	-0.284903
F	-2.720631	1.376185	-2.115892
F	-3.910482	0.790781	-0.424790
O	0.269144	2.744379	-0.126477
N	-0.298833	0.582548	-0.627470
N	0.330799	-3.454976	1.718548
C	0.467775	-0.401907	-0.097502
C	-1.626434	0.358305	-0.313124
C	-0.372004	-1.282681	0.555564
C	0.230650	1.820790	-1.163948
C	-1.695213	-0.796521	0.416131
C	1.922468	-0.510990	-0.233327
C	-2.718553	1.257156	-0.780746
C	2.529768	-0.555226	-1.487608
C	2.709335	-0.645217	0.908335
C	0.486089	4.073657	-0.571379
C	3.899642	-0.714343	-1.601855
C	4.080516	-0.812628	0.804830
C	0.018015	-2.477492	1.194089
C	4.664219	-0.842144	-0.451717
C	0.349352	5.005318	0.607086
H	1.222965	1.619444	-1.572321
H	-0.392832	2.152221	-1.998748
H	1.931840	-0.483855	-2.387416
H	2.254948	-0.609335	1.890177
H	1.482097	4.168242	-1.021433
H	-0.243311	4.335901	-1.348290
H	4.359859	-0.750376	-2.579819
H	4.681687	-0.915612	1.697836
H	1.083968	4.784844	1.382390
H	0.508904	6.032787	0.279498
H	-0.646902	4.946031	1.046971

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	1.854183
Cl2	C22	1.728956
F3	C15	1.337418
F4	C15	1.340443
F5	C15	1.328497
O6	C12	1.389548
O6	C18	1.418444
N7	C9	1.355620
N7	C10	1.382614
N7	C12	1.449622
N8	C21	1.152548
C9	C14	1.465087
C9	C11	1.381118
C10	C15	1.489741
C10	C13	1.367540
C11	C21	1.409753
C11	C13	1.416572
C12	H25	1.093374
C12	H24	1.091787
C14	C16	1.394271
C14	C17	1.393043
C16	H26	1.082712
C16	C19	1.383808
C17	C20	1.385235
C17	H27	1.082483
C18	H28	1.097054
C18	H29	1.097446
C18	C23	1.508466
C19	C22	1.386985
C19	H30	1.081440
C20	H31	1.081421
C20	C22	1.385818
C23	H34	1.090658
C23	H32	1.090580
C23	H33	1.090167

Solvation input


CPCM Dielectric	-0.02550768Eh
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	-4097.02012150	Eh
Nuclear Repulsion	2566.95146998	Eh
Electronic Energy	-6663.97159149	Eh
One Electron Energy	-10779.91485430	Eh
Two Electron Energy	4115.94326282	Eh
Potential Energy	-8185.60899060	Eh
Kinetic Energy	4088.58886910	Eh
Virial Ratio	2.00206214
Dispersion correction	-0.017746031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.63313	-43.77292	0.86021
y	36.38295	-33.60365	2.77930
z	-11.28253	9.35044	-1.93209
μ [Debye]			8.87718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4097.0201215	Eh
Final Single Point Energy	-4097.03786753
CPCM Dielectric	-0.02550768	Eh
Nuclear Repulsion	2566.95146998	Eh
Dispersion correction	-0.017746031	Eh

Report data

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