Cyfluthrin_CONF77_octanol

Title:	Cyfluthrin_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455179
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF77_octanol
Cl	-3.039533	5.639096	-1.913779
Cl	-5.663927	4.472781	-1.644594
F	4.686377	-2.097358	2.540425
O	-0.121485	0.208383	-0.757101
O	0.651127	2.311249	-0.791934
O	2.654533	-3.651975	1.914290
N	0.364544	-2.167037	-2.991151
C	-1.697547	2.735480	1.265729
C	-2.101132	3.246974	-0.085571
C	-1.542991	1.841068	0.050447
C	-2.746563	2.303263	2.261186
C	-0.495025	3.369477	1.919842
C	-3.506779	3.402427	-0.476749
C	-0.227659	1.529974	-0.534546
C	-3.992004	4.373150	-1.240443
C	1.086225	-0.276600	-1.338532
C	2.048662	-0.775417	-0.290072
C	0.675062	-1.340281	-2.257064
C	1.862494	-2.017616	0.309343
C	3.107635	0.034303	0.095644
C	2.760754	-2.468062	1.262432
C	3.996862	-0.400417	1.067660
C	3.822756	-1.646206	1.626781
C	2.185378	-4.766870	1.266749
C	1.377371	-5.620228	2.003018
C	2.543067	-5.073203	-0.039935
C	0.919827	-6.794005	1.421555
C	2.065458	-6.243584	-0.612059
C	1.254056	-7.107045	0.111545
H	-1.412337	3.965516	-0.515288
H	-2.262040	1.032226	-0.011101
H	-2.303945	1.634698	3.001359
H	-3.149131	3.166761	2.793745
H	-3.581175	1.771749	1.805759
H	0.213643	3.790332	1.210246
H	-0.825300	4.182660	2.568589
H	0.036149	2.647531	2.542903
H	-4.215753	2.663403	-0.122722
H	1.568516	0.497929	-1.941835
H	1.026103	-2.646732	0.026914
H	3.252061	1.003373	-0.362858
H	4.829564	0.219162	1.374065
H	1.115520	-5.369744	3.023503
H	3.186999	-4.416039	-0.611040
H	0.292118	-7.461402	1.997792
H	2.338075	-6.481266	-1.632191
H	0.887900	-8.018473	-0.342206

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.721395
Cl2	C15	1.722960
F3	C23	1.335711
O4	C14	1.344398
O4	C16	1.425424
O5	C14	1.203704
O6	C24	1.372008
O6	C21	1.355674
N7	C18	1.148404
C8	C9	1.500173
C8	C12	1.508600
C8	C10	1.516829
C8	C11	1.509364
C9	C13	1.467320
C9	H30	1.084158
C9	C10	1.518747
C10	C14	1.472785
C10	H31	1.083995
C11	H32	1.091213
C11	H34	1.089265
C11	H33	1.091471
C12	H36	1.091431
C12	H35	1.087592
C12	H37	1.091585
C13	H38	1.083575
C13	C15	1.327017
C16	C18	1.464300
C16	C17	1.508102
C16	H39	1.093835
C17	C19	1.391767
C17	C20	1.387749
C19	H40	1.084022
C19	C21	1.384973
C20	H41	1.081748
C20	C22	1.387271
C21	C23	1.391419
C22	H42	1.082199
C22	C23	1.376561
C24	C25	1.386790
C24	C26	1.388958
C25	H43	1.082912
C25	C27	1.387515
C26	H44	1.082901
C26	C28	1.387526
C27	C29	1.387743
C27	H45	1.082352
C28	C29	1.388359
C28	H46	1.082350
C29	H47	1.081971

Solvation input


CPCM Dielectric	-0.03072480Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
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	-2149.93916514	Eh
Nuclear Repulsion	2839.19520352	Eh
Electronic Energy	-4989.13436867	Eh
One Electron Energy	-8591.52877899	Eh
Two Electron Energy	3602.39441032	Eh
Potential Energy	-4293.39354649	Eh
Kinetic Energy	2143.45438134	Eh
Virial Ratio	2.00302539
Dispersion correction	-0.023118785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.37264	-8.48974	-0.11710
y	-19.04600	19.17326	0.12725
z	16.47003	-15.09464	1.37539
μ [Debye]			3.52348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93916514	Eh
Final Single Point Energy	-2149.96228393
CPCM Dielectric	-0.0307248	Eh
Nuclear Repulsion	2839.19520352	Eh
Dispersion correction	-0.023118785	Eh

Report data

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