Cyfluthrin_CONF146_octanol

Title:	Cyfluthrin_CONF146_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455052
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_CONF146_octanol
Cl	-4.791387	4.195181	0.840163
Cl	-4.641501	5.933530	-1.456356
F	2.761542	-4.134638	-1.394139
O	1.025193	1.666149	-0.282003
O	-0.606984	1.217380	1.186919
O	1.037093	-3.712087	0.679441
N	4.099727	2.605492	0.482099
C	-2.284439	1.301425	-1.477921
C	-2.565303	2.518025	-0.641857
C	-1.132851	2.143295	-0.958179
C	-2.502394	1.336483	-2.971042
C	-2.584555	-0.048158	-0.872708
C	-3.113197	3.747922	-1.226973
C	-0.259526	1.631492	0.111692
C	-4.048037	4.514331	-0.679328
C	2.000946	1.053711	0.560943
C	2.285805	-0.343184	0.071287
C	3.176992	1.922865	0.505954
C	1.613633	-1.408943	0.660549
C	3.128575	-0.568775	-1.009450
C	1.769177	-2.689792	0.160664
C	3.303447	-1.851757	-1.504309
C	2.617272	-2.894597	-0.921036
C	1.669435	-4.757383	1.300101
C	2.956753	-4.669317	1.810567
C	0.929425	-5.925330	1.432919
C	3.503659	-5.772637	2.453562
C	1.488021	-7.014110	2.082825
C	2.778375	-6.946441	2.593242
H	-2.877325	2.300407	0.373359
H	-0.626767	2.737787	-1.710572
H	-2.189901	2.273336	-3.430369
H	-1.934332	0.536346	-3.448981
H	-3.556481	1.180877	-3.208459
H	-2.557142	-0.052257	0.214590
H	-3.585766	-0.363489	-1.171540
H	-1.882023	-0.802566	-1.232592
H	-2.729329	4.064305	-2.189576
H	1.665092	1.031166	1.601398
H	0.952345	-1.251803	1.503921
H	3.660027	0.248836	-1.480092
H	3.959963	-2.038991	-2.343831
H	3.535398	-3.757804	1.725403
H	-0.073901	-5.976915	1.028513
H	4.508109	-5.704637	2.851185
H	0.910364	-7.924146	2.182604
H	3.212509	-7.800770	3.095589

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	1.721418
Cl2	C15	1.723397
F3	C23	1.335044
O4	C16	1.427492
O4	C14	1.344135
O5	C14	1.203465
O6	C21	1.360207
O6	C24	1.370299
N7	C18	1.148037
C8	C11	1.509352
C8	C12	1.509214
C8	C10	1.518233
C8	C9	1.502665
C9	C10	1.514068
C9	H30	1.084149
C9	C13	1.468058
C10	C14	1.472842
C10	H31	1.084268
C11	H32	1.089186
C11	H34	1.091641
C11	H33	1.091485
C12	H35	1.087651
C12	H36	1.091402
C12	H37	1.091879
C13	H38	1.083539
C13	C15	1.327111
C16	C17	1.507390
C16	C18	1.463399
C16	H39	1.093551
C17	C19	1.391002
C17	C20	1.388937
C19	H40	1.083176
C19	C21	1.383710
C20	C22	1.386185
C20	H41	1.082789
C21	C23	1.389707
C22	H42	1.082066
C22	C23	1.377882
C24	C25	1.387631
C24	C26	1.389012
C25	C27	1.389195
C25	H43	1.083023
C26	H44	1.082990
C26	C28	1.385586
C27	H45	1.082427
C27	C29	1.386854
C28	C29	1.389287
C28	H46	1.082501
C29	H47	1.081990

Solvation input


CPCM Dielectric	-0.03084319Eh
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	-2149.93897872	Eh
Nuclear Repulsion	2847.30666751	Eh
Electronic Energy	-4997.24564623	Eh
One Electron Energy	-8607.54296371	Eh
Two Electron Energy	3610.29731749	Eh
Potential Energy	-4293.39574900	Eh
Kinetic Energy	2143.45677028	Eh
Virial Ratio	2.00302418
Dispersion correction	-0.023457939	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.24703	-11.37673	-0.12970
y	-29.29698	27.97057	-1.32641
z	-3.01948	1.86301	-1.15647
μ [Debye]			4.48511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93897872	Eh
Final Single Point Energy	-2149.96243666
CPCM Dielectric	-0.03084319	Eh
Nuclear Repulsion	2847.30666751	Eh
Dispersion correction	-0.023457939	Eh

Report data

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