Cyfluthrin_CONF322_octanol

Title:	Cyfluthrin_CONF322_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455126
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_CONF322_octanol
Cl	-1.977279	4.695333	0.941593
Cl	-4.120469	6.121191	-0.367331
F	2.850547	-4.121313	-1.443709
O	0.561695	1.663124	-0.359690
O	-0.931785	0.564457	0.888326
O	3.078653	-3.532560	1.214954
N	3.726214	2.521896	-0.066556
C	-2.803288	1.238532	-1.574166
C	-3.085755	2.175062	-0.450760
C	-1.657330	1.987727	-0.903720
C	-3.100961	1.678865	-2.986421
C	-2.988760	-0.241073	-1.351837
C	-3.743205	3.482675	-0.671368
C	-0.693479	1.318336	-0.019144
C	-3.334142	4.612233	-0.111572
C	1.616489	1.036780	0.349260
C	1.891111	-0.367241	-0.140354
C	2.789530	1.881252	0.109274
C	2.271816	-1.341965	0.771675
C	1.815597	-0.668187	-1.493911
C	2.605478	-2.611342	0.331566
C	2.124003	-1.944251	-1.938399
C	2.525379	-2.895818	-1.025748
C	2.365466	-4.675696	1.466346
C	3.067862	-5.704816	2.081764
C	1.016805	-4.814517	1.171689
C	2.412509	-6.883736	2.397609
C	0.376552	-6.005933	1.490784
C	1.064489	-7.043601	2.101079
H	-3.328018	1.702403	0.498465
H	-1.233472	2.786296	-1.501564
H	-2.919514	2.743028	-3.141022
H	-2.474740	1.132905	-3.694168
H	-4.142619	1.476476	-3.243077
H	-2.291320	-0.818243	-1.961913
H	-2.856916	-0.540751	-0.314491
H	-3.999429	-0.529886	-1.646372
H	-4.619914	3.520424	-1.308316
H	1.428614	1.032592	1.428114
H	2.329511	-1.117730	1.830179
H	1.527278	0.083772	-2.216611
H	2.073640	-2.192997	-2.990377
H	4.119147	-5.578694	2.309275
H	0.454573	-4.012658	0.709654
H	2.963692	-7.683918	2.874764
H	-0.675179	-6.114683	1.259073
H	0.556803	-7.967333	2.345391

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	1.719633
Cl2	C15	1.720662
F3	C23	1.335014
O4	C16	1.416865
O4	C14	1.345478
O5	C14	1.203588
O6	C24	1.370618
O6	C21	1.361217
N7	C18	1.148354
C8	C12	1.507667
C8	C10	1.524471
C8	C11	1.508962
C8	C9	1.489603
C9	C13	1.480122
C9	H30	1.087716
C9	C10	1.510187
C10	H31	1.083875
C10	C14	1.469547
C11	H34	1.091735
C11	H32	1.090535
C11	H33	1.091389
C12	H36	1.087785
C12	H37	1.091611
C12	H35	1.091669
C13	C15	1.325370
C13	H38	1.084318
C16	H39	1.095098
C16	C18	1.465180
C16	C17	1.512089
C17	C20	1.388664
C17	C19	1.388099
C19	H40	1.083532
C19	C21	1.384321
C20	C22	1.386010
C20	H41	1.082065
C21	C23	1.389116
C22	H42	1.082159
C22	C23	1.378229
C24	C25	1.389672
C24	C26	1.387437
C25	H43	1.082990
C25	C27	1.385315
C26	H44	1.082848
C26	C28	1.389683
C27	H45	1.082484
C27	C29	1.389476
C28	H46	1.082430
C28	C29	1.386532
C29	H47	1.081995

Solvation input


CPCM Dielectric	-0.03239145Eh
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	-2149.93699888	Eh
Nuclear Repulsion	2896.83814506	Eh
Electronic Energy	-5046.77514395	Eh
One Electron Energy	-8706.86153214	Eh
Two Electron Energy	3660.08638819	Eh
Potential Energy	-4293.40819064	Eh
Kinetic Energy	2143.47119176	Eh
Virial Ratio	2.00301651
Dispersion correction	-0.024541178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.63838	4.40126	-2.23712
y	-31.03986	30.01847	-1.02139
z	-7.82231	6.70787	-1.11444
μ [Debye]			6.86281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93699888	Eh
Final Single Point Energy	-2149.96154006
CPCM Dielectric	-0.03239145	Eh
Nuclear Repulsion	2896.83814506	Eh
Dispersion correction	-0.024541178	Eh

Report data

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