Cyhalothrin_CONF167_octanol

Title:	Cyhalothrin_CONF167_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455887
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_CONF167_octanol
Cl	1.958241	-2.546964	-3.405583
F	5.381992	-2.461641	-1.578877
F	4.730266	-1.399061	-3.331113
F	4.796171	-3.544759	-3.343208
O	-1.094485	-1.242175	0.074692
O	-0.432559	-0.321711	1.996993
O	-2.767927	4.376706	0.860819
N	-3.914384	-1.526819	-1.617522
C	1.014017	-3.390734	0.947666
C	1.360842	-2.643494	-0.314979
C	1.004879	-1.879473	0.947273
C	-0.279071	-4.168683	0.960667
C	2.098726	-4.046083	1.767437
C	2.733986	-2.570698	-0.818530
C	-0.225795	-1.072739	1.079259
C	3.090287	-2.533256	-2.098349
C	-2.276327	-0.451988	0.110827
C	4.505437	-2.483673	-2.581679
C	-2.002702	0.984098	-0.271591
C	-3.182244	-1.072175	-0.858736
C	-2.512984	2.005750	0.513466
C	-1.248264	1.265093	-1.405641
C	-2.255305	3.325330	0.160080
C	-1.003433	2.585300	-1.744734
C	-1.498423	3.619623	-0.964155
C	-2.798645	4.346596	2.229596
C	-1.742052	3.848897	2.982745
C	-3.912803	4.896870	2.847035
C	-1.815163	3.903299	4.367252
C	-3.966881	4.952797	4.232347
C	-2.922654	4.453655	4.998348
H	0.589080	-2.666909	-1.074383
H	1.829248	-1.426934	1.487219
H	-1.038030	-3.765750	0.293122
H	-0.089476	-5.197519	0.649839
H	-0.697463	-4.201888	1.968474
H	3.001104	-3.441666	1.850492
H	1.738370	-4.227905	2.781460
H	2.375566	-5.009900	1.336570
H	3.529776	-2.542835	-0.083528
H	-2.758397	-0.503832	1.092525
H	-3.106015	1.770873	1.389539
H	-0.851580	0.466841	-2.020755
H	-0.413575	2.815277	-2.622020
H	-1.301497	4.651387	-1.226569
H	-0.866906	3.427202	2.503946
H	-4.727364	5.282491	2.246470
H	-0.991936	3.517014	4.954429
H	-4.836199	5.383715	4.712199
H	-2.970119	4.494719	6.078527

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	1.729328
F2	C18	1.332083
F3	C18	1.337379
F4	C18	1.338042
O5	C17	1.422129
O5	C15	1.338837
O6	C15	1.203757
O7	C26	1.369453
O7	C23	1.363528
N8	C20	1.148254
C9	C12	1.509122
C9	C10	1.507623
C9	C13	1.509338
C9	C11	1.511289
C10	C14	1.464373
C10	H32	1.082986
C10	C11	1.517800
C11	H33	1.084397
C11	C15	1.477430
C12	H36	1.091709
C12	H35	1.091359
C12	H34	1.088113
C13	H37	1.089268
C13	H39	1.091435
C13	H38	1.091402
C14	H40	1.083645
C14	C16	1.329018
C16	C18	1.496234
C17	H41	1.094902
C17	C20	1.464708
C17	C19	1.511111
C19	C22	1.390757
C19	C21	1.385812
C21	C23	1.390170
C21	H42	1.083677
C22	C24	1.384873
C22	H43	1.083019
C23	C25	1.386861
C24	C25	1.387135
C24	H44	1.081875
C25	H45	1.082672
C26	C27	1.389722
C26	C28	1.387581
C27	H46	1.083031
C27	C29	1.387503
C28	H47	1.083001
C28	C30	1.387495
C29	H48	1.082449
C29	C31	1.388420
C30	H49	1.082433
C30	C31	1.387916
C31	H50	1.082001

Solvation input


CPCM Dielectric	-0.03419403Eh
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	-1928.18782191	Eh
Nuclear Repulsion	3111.03097208	Eh
Electronic Energy	-5039.21879400	Eh
One Electron Energy	-8828.67109644	Eh
Two Electron Energy	3789.45230244	Eh
Potential Energy	-3849.79047747	Eh
Kinetic Energy	1921.60265556	Eh
Virial Ratio	2.00342691
Dispersion correction	-0.025191924	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.49429	28.15687	0.66258
y	10.49156	-10.78291	-0.29135
z	37.60103	-35.49578	2.10525
μ [Debye]			5.65855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18782191	Eh
Final Single Point Energy	-1928.21301384
CPCM Dielectric	-0.03419403	Eh
Nuclear Repulsion	3111.03097208	Eh
Dispersion correction	-0.025191924	Eh

Report data

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