Cyfluthrin_CONF5_octanol

Title:	Cyfluthrin_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455156
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_CONF5_octanol
Cl	-2.718819	-0.540339	-2.500891
Cl	-4.861235	-0.881341	-0.601015
F	3.750981	-2.929319	-1.434168
O	1.178853	2.058763	1.325737
O	1.075102	2.321852	-0.886034
O	2.030554	-2.971121	0.569007
N	3.777235	4.009087	0.366074
C	-1.814141	3.346938	-0.306023
C	-1.883839	1.900426	-0.689714
C	-0.938067	2.344038	0.418654
C	-2.921114	3.959896	0.518949
C	-1.230067	4.313133	-1.307916
C	-3.036028	1.059464	-0.348517
C	0.509761	2.247567	0.173248
C	-3.469575	0.025730	-1.059122
C	2.581784	1.853250	1.236889
C	2.941336	0.589178	0.487872
C	3.243501	3.052486	0.711036
C	2.316684	-0.586206	0.894773
C	3.854815	0.568099	-0.553158
C	2.575919	-1.775591	0.234921
C	4.143446	-0.626985	-1.196931
C	3.496785	-1.776322	-0.807915
C	0.771833	-3.032918	1.113412
C	0.592310	-3.900155	2.180176
C	-0.295621	-2.314245	0.589531
C	-0.672259	-4.047254	2.732902
C	-1.550327	-2.462277	1.161930
C	-1.745557	-3.323988	2.232857
H	-1.387320	1.657715	-1.622215
H	-1.241217	2.113484	1.433426
H	-3.264947	3.318127	1.329565
H	-2.577283	4.891389	0.971196
H	-3.781121	4.195983	-0.110337
H	-0.541760	3.847663	-2.008553
H	-2.039116	4.755537	-1.891804
H	-0.704750	5.127234	-0.805108
H	-3.591150	1.295727	0.551340
H	2.903221	1.760352	2.277701
H	1.618798	-0.574546	1.723350
H	4.349105	1.471329	-0.885297
H	4.852224	-0.657572	-2.014133
H	1.434085	-4.459598	2.568559
H	-0.159888	-1.649431	-0.254801
H	-0.813291	-4.727646	3.562677
H	-2.384245	-1.902604	0.760544
H	-2.729321	-3.433749	2.669739

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	1.721269
Cl2	C15	1.723182
F3	C23	1.336492
O4	C16	1.420685
O4	C14	1.345943
O5	C14	1.202999
O6	C21	1.355850
O6	C24	1.372798
N7	C18	1.148458
C8	C12	1.509458
C8	C9	1.498157
C8	C10	1.516071
C8	C11	1.510525
C9	H30	1.083973
C9	C10	1.523074
C9	C13	1.466687
C10	H31	1.083890
C10	C14	1.471644
C11	H34	1.091490
C11	H33	1.091067
C11	H32	1.089581
C12	H35	1.086886
C12	H37	1.091574
C12	H36	1.091424
C13	C15	1.327226
C13	H38	1.083385
C16	C17	1.512674
C16	C18	1.467160
C16	H39	1.093271
C17	C19	1.391864
C17	C20	1.385147
C19	H40	1.083384
C19	C21	1.384646
C20	H41	1.081880
C20	C22	1.387796
C21	C23	1.391223
C22	H42	1.082183
C22	C23	1.374947
C24	C26	1.389388
C24	C25	1.386475
C25	H43	1.082776
C25	C27	1.387905
C26	H44	1.083189
C26	C28	1.387026
C27	H45	1.082289
C27	C29	1.387490
C28	H46	1.081556
C28	C29	1.388361
C29	H47	1.081991

Solvation input


CPCM Dielectric	-0.03294121Eh
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	-2149.93691929	Eh
Nuclear Repulsion	3066.81182711	Eh
Electronic Energy	-5216.74874640	Eh
One Electron Energy	-9046.77533665	Eh
Two Electron Energy	3830.02659025	Eh
Potential Energy	-4293.40443780	Eh
Kinetic Energy	2143.46751851	Eh
Virial Ratio	2.00301819
Dispersion correction	-0.027192149	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.76337	1.18551	-1.57786
y	20.43302	-20.23448	0.19854
z	13.45475	-11.39928	2.05548
μ [Debye]			6.60576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93691929	Eh
Final Single Point Energy	-2149.96411144
CPCM Dielectric	-0.03294121	Eh
Nuclear Repulsion	3066.81182711	Eh
Dispersion correction	-0.027192149	Eh

Report data

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