Cyhalothrin_CONF100_octanol

Title:	Cyhalothrin_CONF100_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455843
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_CONF100_octanol
Cl	5.028344	-1.685321	-0.481152
F	5.843563	-4.551217	-0.896782
F	4.031781	-5.419497	-0.124475
F	5.279951	-4.207347	1.143927
O	-1.057485	-0.964430	0.689804
O	0.368224	0.467315	-0.264195
O	-3.574019	4.224590	-0.583959
N	-2.927534	-0.951768	3.397408
C	0.867296	-1.954934	-2.207459
C	1.961414	-1.911542	-1.177068
C	0.504763	-1.882760	-0.741366
C	0.709538	-0.749346	-3.101337
C	0.532660	-3.250620	-2.906503
C	2.749339	-3.092648	-0.821498
C	-0.027407	-0.659135	-0.115685
C	4.039018	-3.102089	-0.502794
C	-1.697665	0.116816	1.354572
C	4.795343	-4.327765	-0.097206
C	-2.688964	0.830752	0.465567
C	-2.382996	-0.495474	2.495306
C	-2.642600	2.213387	0.371960
C	-3.640472	0.101229	-0.238884
C	-3.580414	2.872707	-0.415142
C	-4.552155	0.771714	-1.037654
C	-4.534458	2.155882	-1.122695
C	-3.256257	5.060657	0.452704
C	-2.499902	6.182541	0.144827
C	-3.717001	4.847933	1.746596
C	-2.201323	7.099252	1.142385
C	-3.399647	5.767404	2.736070
C	-2.642686	6.893777	2.442244
H	2.474985	-0.959605	-1.106856
H	0.115662	-2.803431	-0.321976
H	-0.337936	-0.602091	-3.370967
H	1.077017	0.171947	-2.656102
H	1.267163	-0.910581	-4.025532
H	1.243855	-3.445730	-3.711005
H	0.531877	-4.113127	-2.241119
H	-0.461538	-3.185599	-3.351892
H	2.228412	-4.042397	-0.798966
H	-0.964980	0.824541	1.756000
H	-1.881655	2.765975	0.909816
H	-3.677678	-0.978541	-0.164627
H	-5.296851	0.214427	-1.590384
H	-5.255519	2.679900	-1.737436
H	-2.154452	6.337846	-0.869694
H	-4.320739	3.981742	1.987416
H	-1.614150	7.975399	0.898983
H	-3.755983	5.601263	3.744590
H	-2.402733	7.607381	3.219343

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	C16	1.728139
F2	C18	1.337168
F3	C18	1.332535
F4	C18	1.337818
O5	C15	1.342787
O5	C17	1.421562
O6	C15	1.203108
O7	C23	1.362398
O7	C26	1.369179
N8	C20	1.148266
C9	C12	1.509088
C9	C10	1.503557
C9	C11	1.511975
C9	C13	1.509783
C10	H32	1.083914
C10	C11	1.520690
C10	C14	1.463649
C11	C15	1.473750
C11	H33	1.083938
C12	H35	1.087224
C12	H34	1.091598
C12	H36	1.091366
C13	H37	1.091371
C13	H39	1.091343
C13	H38	1.089337
C14	H40	1.083465
C14	C16	1.328508
C16	C18	1.496266
C17	C20	1.464873
C17	C19	1.510863
C17	H41	1.094918
C19	C21	1.386575
C19	C22	1.390619
C21	C23	1.390585
C21	H42	1.083365
C22	H43	1.082960
C22	C24	1.385189
C23	C25	1.387325
C24	C25	1.386891
C24	H44	1.081966
C25	H45	1.082788
C26	C28	1.389854
C26	C27	1.387618
C27	C29	1.387311
C27	H46	1.082917
C28	C30	1.387516
C28	H47	1.082950
C29	H48	1.082428
C29	C31	1.388040
C30	C31	1.388539
C30	H49	1.082447
C31	H50	1.081985

Solvation input


CPCM Dielectric	-0.03332653Eh
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	-1928.19014817	Eh
Nuclear Repulsion	3034.13784700	Eh
Electronic Energy	-4962.32799516	Eh
One Electron Energy	-8675.00171168	Eh
Two Electron Energy	3712.67371652	Eh
Potential Energy	-3849.79834203	Eh
Kinetic Energy	1921.60819387	Eh
Virial Ratio	2.00342523
Dispersion correction	-0.023951358	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.79473	41.78565	-1.00908
y	31.00281	-30.69318	0.30964
z	-12.14877	10.48510	-1.66368
μ [Debye]			5.00801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.19014817	Eh
Final Single Point Energy	-1928.21409952
CPCM Dielectric	-0.03332653	Eh
Nuclear Repulsion	3034.137847	Eh
Dispersion correction	-0.023951358	Eh

Report data

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