Cyhalothrin_CONF35_octanol

Title:	Cyhalothrin_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455953
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_CONF35_octanol
Cl	2.883087	0.562394	1.357219
F	4.843240	-2.767691	1.745166
F	4.669635	-1.117077	3.114870
F	5.552154	-0.814804	1.182053
O	-1.725289	-1.413119	0.295012
O	-2.101752	-3.604667	0.172036
O	-2.379565	3.530998	-0.770500
N	-4.408296	-1.823301	-1.753088
C	0.814697	-2.236112	-1.299132
C	1.123381	-1.713830	0.082337
C	0.120568	-2.833936	-0.093853
C	0.082652	-1.315738	-2.244894
C	1.808491	-3.128126	-2.003770
C	2.412606	-2.015493	0.709460
C	-1.328754	-2.681454	0.141466
C	3.235068	-1.127861	1.256557
C	-3.119018	-1.170194	0.430496
C	4.576370	-1.464790	1.827348
C	-3.299895	0.303000	0.690694
C	-3.825599	-1.561050	-0.797901
C	-2.757993	1.220723	-0.201921
C	-3.991188	0.728276	1.813811
C	-2.886383	2.576243	0.057071
C	-4.139437	2.090630	2.042350
C	-3.584147	3.016868	1.177199
C	-1.284297	3.239537	-1.545802
C	-0.109333	2.760048	-0.979096
C	-1.370436	3.484125	-2.907043
C	0.986251	2.521477	-1.795026
C	-0.261613	3.251783	-3.710596
C	0.915993	2.766453	-3.160939
H	0.713839	-0.733660	0.295824
H	0.460121	-3.829854	0.168980
H	0.806614	-0.786157	-2.866887
H	-0.568811	-1.883874	-2.912119
H	-0.520331	-0.562473	-1.742894
H	2.260270	-3.871989	-1.348700
H	1.315360	-3.667724	-2.814055
H	2.611663	-2.533765	-2.443162
H	2.733359	-3.050379	0.705959
H	-3.539886	-1.753301	1.254934
H	-2.241812	0.877430	-1.090621
H	-4.408553	0.007899	2.505539
H	-4.679855	2.434231	2.914342
H	-3.687077	4.078298	1.364859
H	-0.044472	2.575438	0.086446
H	-2.293461	3.857154	-3.332953
H	1.902112	2.146248	-1.356949
H	-0.325979	3.445683	-4.773483
H	1.775852	2.582072	-3.791356

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	1.729447
F2	C18	1.332488
F3	C18	1.336905
F4	C18	1.338298
O5	C17	1.421214
O5	C15	1.337718
O6	C15	1.204484
O7	C26	1.373191
O7	C23	1.361358
N8	C20	1.149214
C9	C12	1.509120
C9	C10	1.508814
C9	C13	1.509911
C9	C11	1.513904
C10	C14	1.465055
C10	C11	1.513709
C10	H32	1.083529
C11	H33	1.084541
C11	C15	1.476198
C12	H34	1.091537
C12	H36	1.087658
C12	H35	1.091958
C13	H39	1.091520
C13	H37	1.089290
C13	H38	1.091286
C14	H40	1.083459
C14	C16	1.328025
C16	C18	1.496133
C17	H41	1.094003
C17	C19	1.506891
C17	C20	1.470029
C19	C22	1.385690
C19	C21	1.390192
C21	H42	1.083550
C21	C23	1.386000
C22	H43	1.082416
C22	C24	1.389322
C23	C25	1.391299
C24	H44	1.081889
C24	C25	1.383745
C25	H45	1.082795
C26	C27	1.389822
C26	C28	1.385720
C27	H46	1.083359
C27	C29	1.386709
C28	H47	1.082832
C28	C30	1.388945
C29	H48	1.082363
C29	C31	1.389485
C30	H49	1.082344
C30	C31	1.387236
C31	H50	1.082026

Solvation input


CPCM Dielectric	-0.03573679Eh
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	-1928.18804913	Eh
Nuclear Repulsion	3256.34123573	Eh
Electronic Energy	-5184.52928486	Eh
One Electron Energy	-9118.68711282	Eh
Two Electron Energy	3934.15782796	Eh
Potential Energy	-3849.79150602	Eh
Kinetic Energy	1921.60345689	Eh
Virial Ratio	2.00342661
Dispersion correction	-0.028774623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.07826	26.80338	0.72512
y	4.12455	-3.62701	0.49754
z	-25.05529	25.41953	0.36425
μ [Debye]			2.41941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18804913	Eh
Final Single Point Energy	-1928.21682375
CPCM Dielectric	-0.03573679	Eh
Nuclear Repulsion	3256.34123573	Eh
Dispersion correction	-0.028774623	Eh

Report data

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