Cyfluthrin_CONF35_octanol

Title:	Cyfluthrin_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455136
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_CONF35_octanol
Cl	-4.043186	3.511784	2.111940
Cl	-5.385388	4.561773	-0.214553
F	4.103918	-3.325256	1.209174
O	1.179777	1.732365	-1.193291
O	0.505189	1.659533	0.935525
O	2.390731	-3.215700	-0.903715
N	3.960662	2.206506	-2.885702
C	-2.071229	0.560115	-0.636399
C	-2.323266	1.880543	0.036350
C	-1.105755	1.711987	-0.845216
C	-2.884557	0.152424	-1.840630
C	-1.687352	-0.606648	0.239861
C	-3.387566	2.789891	-0.404730
C	0.236307	1.702763	-0.235882
C	-4.158682	3.516711	0.394198
C	2.530686	1.673356	-0.764141
C	2.926698	0.321043	-0.217527
C	3.316716	1.975942	-1.963452
C	2.440519	-0.842905	-0.801726
C	3.796149	0.249974	0.859766
C	2.831436	-2.074365	-0.308914
C	4.205310	-0.982046	1.348465
C	3.722898	-2.127909	0.756675
C	1.585225	-4.068861	-0.195699
C	1.505594	-5.370906	-0.671908
C	0.853277	-3.674178	0.916871
C	0.691125	-6.285180	-0.022602
C	0.045307	-4.604968	1.558401
C	-0.040177	-5.910336	1.097636
H	-2.113541	1.886819	1.099923
H	-1.146449	2.163319	-1.830482
H	-3.082364	0.975499	-2.526314
H	-2.356176	-0.618235	-2.404531
H	-3.844803	-0.265052	-1.531745
H	-1.048262	-1.305556	-0.304024
H	-1.169646	-0.309574	1.150194
H	-2.586115	-1.148834	0.540088
H	-3.561687	2.889226	-1.469509
H	2.744060	2.452196	-0.023950
H	1.757841	-0.812483	-1.642643
H	4.163761	1.155955	1.324236
H	4.889474	-1.052453	2.184010
H	2.079536	-5.663627	-1.542360
H	0.896361	-2.657948	1.288888
H	0.635013	-7.300383	-0.393761
H	-0.521685	-4.297433	2.427918
H	-0.669132	-6.629579	1.605490

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	1.721627
Cl2	C15	1.722655
F3	C23	1.335504
O4	C16	1.418664
O4	C14	1.344486
O5	C14	1.202647
O6	C24	1.370405
O6	C21	1.360388
N7	C18	1.148203
C8	C10	1.517417
C8	C9	1.503211
C8	C12	1.508817
C8	C11	1.509267
C9	H30	1.084072
C9	C10	1.512581
C9	C13	1.467719
C10	C14	1.473941
C10	H31	1.084484
C11	H33	1.091369
C11	H34	1.091682
C11	H32	1.089377
C12	H37	1.091731
C12	H35	1.092117
C12	H36	1.088567
C13	H38	1.083485
C13	C15	1.327092
C16	H39	1.095446
C16	C17	1.511411
C16	C18	1.465520
C17	C20	1.386202
C17	C19	1.390120
C19	H40	1.083566
C19	C21	1.382814
C20	H41	1.082438
C20	C22	1.387124
C21	C23	1.390342
C22	H42	1.082207
C22	C23	1.376931
C24	C26	1.389005
C24	C25	1.388682
C25	H43	1.082950
C25	C27	1.385949
C26	H44	1.083040
C26	C28	1.389513
C27	H45	1.082379
C27	C29	1.389332
C28	H46	1.082644
C28	C29	1.386938
C29	H47	1.082040

Solvation input


CPCM Dielectric	-0.03359970Eh
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	-2149.93902010	Eh
Nuclear Repulsion	2933.87941073	Eh
Electronic Energy	-5083.81843083	Eh
One Electron Energy	-8780.62976110	Eh
Two Electron Energy	3696.81133028	Eh
Potential Energy	-4293.39974103	Eh
Kinetic Energy	2143.46072094	Eh
Virial Ratio	2.00302235
Dispersion correction	-0.025498889	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.81831	-4.71744	-0.89912
y	-26.87710	26.20724	-0.66986
z	-5.89040	6.34738	0.45698
μ [Debye]			3.07753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9390201	Eh
Final Single Point Energy	-2149.96451899
CPCM Dielectric	-0.0335997	Eh
Nuclear Repulsion	2933.87941073	Eh
Dispersion correction	-0.025498889	Eh

Report data

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