Cyfluthrin_CONF27_octanol

Title:	Cyfluthrin_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455102
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_CONF27_octanol
Cl	-4.713831	2.818603	1.287880
Cl	-5.200986	4.592410	-0.934378
F	4.388959	-3.514748	-1.330988
O	1.198042	1.699297	-0.366924
O	-0.150835	0.552489	1.001394
O	3.005038	-3.460284	0.959231
N	3.979232	3.374571	0.245506
C	-2.017545	0.504302	-1.503149
C	-2.479750	1.578131	-0.564033
C	-1.024287	1.535443	-0.998988
C	-2.355883	0.586751	-2.972071
C	-1.990716	-0.913828	-0.986880
C	-3.307673	2.703494	-1.013698
C	0.006250	1.194590	-0.004826
C	-4.266623	3.287854	-0.306731
C	2.320444	1.367984	0.450290
C	2.939232	0.072377	-0.006697
C	3.246923	2.493385	0.319347
C	2.703321	-1.082967	0.724490
C	3.674967	0.014395	-1.185437
C	3.187201	-2.301412	0.273280
C	4.179540	-1.195351	-1.629596
C	3.921363	-2.339987	-0.903235
C	1.736491	-3.811049	1.346892
C	1.618805	-4.512192	2.538186
C	0.617435	-3.524783	0.575471
C	0.365438	-4.930476	2.960126
C	-0.630514	-3.942232	1.016168
C	-0.764604	-4.643192	2.206496
H	-2.655250	1.241210	0.451305
H	-0.719745	2.272459	-1.733026
H	-1.679783	-0.048109	-3.547050
H	-3.373185	0.233922	-3.150909
H	-2.274474	1.594397	-3.377419
H	-1.181712	-1.480365	-1.452328
H	-1.877056	-0.979734	0.092097
H	-2.928541	-1.408785	-1.245825
H	-3.126682	3.100154	-2.005679
H	2.035998	1.305176	1.504738
H	2.139194	-1.042049	1.648323
H	3.867031	0.909024	-1.764634
H	4.759652	-1.254709	-2.541135
H	2.501241	-4.729179	3.127017
H	0.706646	-2.989694	-0.361737
H	0.274625	-5.477779	3.889511
H	-1.503298	-3.720212	0.415211
H	-1.741320	-4.965048	2.542701

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	1.721330
Cl2	C15	1.723033
F3	C23	1.334797
O4	C14	1.343954
O4	C16	1.427373
O5	C14	1.203930
O6	C24	1.372053
O6	C21	1.358932
N7	C18	1.148137
C8	C12	1.509419
C8	C10	1.517890
C8	C11	1.509636
C8	C9	1.499560
C9	C10	1.519665
C9	H30	1.084079
C9	C13	1.467684
C10	C14	1.471919
C10	H31	1.083859
C11	H34	1.089167
C11	H33	1.091501
C11	H32	1.091219
C12	H36	1.086947
C12	H35	1.091830
C12	H37	1.091582
C13	H38	1.083570
C13	C15	1.326976
C16	C18	1.463570
C16	H39	1.093945
C16	C17	1.506762
C17	C20	1.390718
C17	C19	1.387483
C19	H40	1.083227
C19	C21	1.386484
C20	H41	1.082921
C20	C22	1.383964
C21	C23	1.387325
C22	H42	1.082108
C22	C23	1.380017
C24	C25	1.387311
C24	C26	1.389001
C25	H43	1.082820
C25	C27	1.387056
C26	H44	1.082884
C26	C28	1.387751
C27	H45	1.082379
C27	C29	1.388339
C28	H46	1.082679
C28	C29	1.387878
C29	H47	1.081942

Solvation input


CPCM Dielectric	-0.03175167Eh
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	-2149.93874474	Eh
Nuclear Repulsion	2937.74160473	Eh
Electronic Energy	-5087.68034946	Eh
One Electron Energy	-8788.22760251	Eh
Two Electron Energy	3700.54725305	Eh
Potential Energy	-4293.40890926	Eh
Kinetic Energy	2143.47016452	Eh
Virial Ratio	2.00301781
Dispersion correction	-0.025387053	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.39814	-4.44944	-1.05129
y	-22.80009	21.76629	-1.03380
z	-6.64890	5.44107	-1.20783
μ [Debye]			4.84464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93874474	Eh
Final Single Point Energy	-2149.96413179
CPCM Dielectric	-0.03175167	Eh
Nuclear Repulsion	2937.74160473	Eh
Dispersion correction	-0.025387053	Eh

Report data

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