Cyhalothrin_CONF60_octanol

Title:	Cyhalothrin_CONF60_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455982
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_CONF60_octanol
Cl	3.144644	-4.502422	1.306802
F	4.754501	-4.040355	-2.194054
F	4.186607	-5.827453	-1.137691
F	5.723304	-4.557891	-0.342667
O	-1.309339	-0.748228	-1.426615
O	-0.996211	-1.622833	0.605548
O	-1.711206	3.789464	0.591606
N	-3.858074	-0.107625	-3.425626
C	1.880463	-0.391593	0.018169
C	1.905579	-1.897728	0.029534
C	0.882312	-1.166592	-0.815203
C	1.445549	0.304093	1.284843
C	2.926122	0.381176	-0.747731
C	2.940858	-2.666372	-0.663366
C	-0.540063	-1.227079	-0.434292
C	3.512460	-3.780666	-0.220128
C	-2.694544	-0.619279	-1.143248
C	4.546811	-4.549499	-0.980090
C	-2.980983	0.495747	-0.162311
C	-3.326814	-0.335033	-2.433167
C	-2.268213	1.684034	-0.244878
C	-3.958526	0.326522	0.806745
C	-2.516902	2.694454	0.672215
C	-4.212791	1.355690	1.701741
C	-3.492277	2.538766	1.651280
C	-2.170172	5.041659	0.896353
C	-3.425257	5.492987	0.507341
C	-1.286762	5.884010	1.556878
C	-3.791022	6.800424	0.795383
C	-1.661746	7.191949	1.825838
C	-2.915656	7.654934	1.451867
H	1.513489	-2.344807	0.935773
H	1.062406	-1.135896	-1.884096
H	0.966008	1.258098	1.056008
H	0.756961	-0.282991	1.888810
H	2.320491	0.515509	1.902010
H	3.170139	-0.063367	-1.711872
H	2.571579	1.395441	-0.939412
H	3.847764	0.456673	-0.167925
H	3.256603	-2.303889	-1.634273
H	-3.114132	-1.561285	-0.774608
H	-1.508438	1.834056	-1.002928
H	-4.510209	-0.602742	0.870660
H	-4.968394	1.228243	2.465646
H	-3.685381	3.318567	2.376812
H	-4.112067	4.843354	-0.020857
H	-0.310435	5.517648	1.848907
H	-4.768669	7.153280	0.493284
H	-0.968316	7.848370	2.335615
H	-3.207268	8.674478	1.666872

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	1.728507
F2	C18	1.332693
F3	C18	1.337068
F4	C18	1.338101
O5	C17	1.419760
O5	C15	1.343796
O6	C15	1.202481
O7	C26	1.368032
O7	C23	1.361870
N8	C20	1.148445
C9	C13	1.509032
C9	C12	1.509169
C9	C10	1.506387
C9	C11	1.513750
C10	H32	1.083920
C10	C11	1.514997
C10	C14	1.463806
C11	H33	1.084393
C11	C15	1.473738
C12	H34	1.091994
C12	H35	1.087933
C12	H36	1.091382
C13	H39	1.091466
C13	H37	1.089372
C13	H38	1.091410
C14	H40	1.083397
C14	C16	1.328473
C16	C18	1.496171
C17	C20	1.464395
C17	H41	1.095137
C17	C19	1.512471
C19	C21	1.388123
C19	C22	1.386830
C21	H42	1.083699
C21	C23	1.387031
C22	C24	1.387392
C22	H43	1.082576
C23	C25	1.390742
C24	C25	1.386130
C24	H44	1.082003
C25	H45	1.082486
C26	C28	1.387898
C26	C27	1.389340
C27	C29	1.387856
C27	H46	1.082924
C28	C30	1.386960
C28	H47	1.082920
C29	H48	1.082388
C29	C31	1.388317
C30	C31	1.387984
C30	H49	1.082408
C31	H50	1.082005

Solvation input


CPCM Dielectric	-0.03380403Eh
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	-1928.18993807	Eh
Nuclear Repulsion	3057.05900532	Eh
Electronic Energy	-4985.24894339	Eh
One Electron Energy	-8720.82540153	Eh
Two Electron Energy	3735.57645814	Eh
Potential Energy	-3849.79831205	Eh
Kinetic Energy	1921.60837398	Eh
Virial Ratio	2.00342503
Dispersion correction	-0.024890428	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.01715	28.87383	-0.14332
y	53.01606	-51.11465	1.90140
z	10.76460	-9.61959	1.14501
μ [Debye]			5.65339

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18993807	Eh
Final Single Point Energy	-1928.2148285
CPCM Dielectric	-0.03380403	Eh
Nuclear Repulsion	3057.05900532	Eh
Dispersion correction	-0.024890428	Eh

Report data

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