Cyfluthrin_beta_CONF80_gas

Title:	Cyfluthrin_beta_CONF80_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455456
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_beta_CONF80_gas
Cl	-2.212029	-1.053738	-0.322074
Cl	-4.736581	-0.385985	-1.549185
F	3.726944	-3.262426	0.428510
O	0.996073	2.246559	-0.248714
O	0.943871	3.944046	-1.706610
O	1.558946	-2.626975	-1.072341
N	3.583939	3.808154	1.209505
C	-1.783301	3.409172	0.562263
C	-1.827083	2.051326	-0.074848
C	-1.099609	3.187083	-0.771549
C	-0.973433	3.574741	1.826151
C	-2.999752	4.303891	0.530867
C	-3.037679	1.486221	-0.685598
C	0.365068	3.196835	-0.971940
C	-3.284605	0.188653	-0.828644
C	2.398358	2.122668	-0.400984
C	2.768186	0.682503	-0.123186
C	3.065084	3.068173	0.500886
C	1.975924	-0.319826	-0.675916
C	3.889677	0.336516	0.614954
C	2.302880	-1.650016	-0.493900
C	4.224873	-0.997826	0.801058
C	3.430449	-1.979028	0.249858
C	0.586195	-3.247489	-0.339371
C	-0.102301	-4.265289	-0.987575
C	0.262275	-2.896138	0.963151
C	-1.117524	-4.931528	-0.325367
C	-0.759019	-3.577693	1.613609
C	-1.452821	-4.593459	0.979112
H	-1.180317	1.319637	0.393170
H	-1.605520	3.646612	-1.613307
H	-1.616588	3.425021	2.694614
H	-0.149485	2.869715	1.907177
H	-0.559978	4.582516	1.892101
H	-3.694452	4.036770	1.328683
H	-2.704148	5.343202	0.679928
H	-3.542357	4.258356	-0.412691
H	-3.793457	2.165585	-1.059494
H	2.689301	2.390638	-1.422723
H	1.089620	-0.087603	-1.252757
H	4.515590	1.099175	1.059030
H	5.097202	-1.273782	1.377626
H	0.162045	-4.523351	-2.004475
H	0.783112	-2.099168	1.477098
H	-1.652240	-5.721942	-0.835021
H	-1.010770	-3.300908	2.628768
H	-2.248291	-5.115653	1.492450

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	1.717722
Cl2	C15	1.719774
F3	C23	1.329262
O4	C14	1.350647
O4	C16	1.415958
O5	C14	1.197112
O6	C24	1.366941
O6	C21	1.357380
N7	C18	1.148444
C8	C9	1.500524
C8	C11	1.510203
C8	C12	1.510384
C8	C10	1.515194
C9	C10	1.518076
C9	H30	1.082920
C9	C13	1.468980
C10	H31	1.084283
C10	C14	1.478354
C11	H33	1.087436
C11	H32	1.091005
C11	H34	1.091286
C12	H37	1.089401
C12	H36	1.090765
C12	H35	1.091088
C13	C15	1.328577
C13	H38	1.082836
C16	H39	1.095631
C16	C18	1.466926
C16	C17	1.512620
C17	C19	1.392068
C17	C20	1.386470
C19	H40	1.082685
C19	C21	1.381823
C20	H41	1.081952
C20	C22	1.388330
C21	C23	1.390265
C22	C23	1.377566
C22	H42	1.081453
C24	C25	1.389285
C24	C26	1.387420
C25	H43	1.081924
C25	C27	1.383138
C26	H44	1.081931
C26	C28	1.389480
C27	H45	1.081861
C27	C29	1.388661
C28	H46	1.081913
C28	C29	1.384098
C29	H47	1.081191

Total SCF energy

	Value	Units
Total Energy	-2149.91084375	Eh
Nuclear Repulsion	3073.82558957	Eh
Electronic Energy	-5223.73643332	Eh
One Electron Energy	-9060.60583510	Eh
Two Electron Energy	3836.86940178	Eh
Potential Energy	-4293.43244450	Eh
Kinetic Energy	2143.52160075	Eh
Virial Ratio	2.00298072
Dispersion correction	-0.027334394	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.99154	2.03377	-0.95777
y	17.23176	-17.56153	-0.32976
z	11.66289	-11.37943	0.28346
μ [Debye]			2.67363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91084375	Eh
Final Single Point Energy	-2149.93817815
Nuclear Repulsion	3073.82558957	Eh
Dispersion correction	-0.027334394	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License