Cyfluthrin_beta_CONF40_gas

Title:	Cyfluthrin_beta_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455427
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_CONF40_gas
Cl	-5.170570	1.476726	-0.643026
Cl	-5.558689	4.271806	-0.042139
F	4.385009	-2.753649	2.063694
O	1.236144	2.013761	-0.414773
O	-0.189467	0.316626	-0.723671
O	2.996524	-3.449065	-0.069276
N	4.003132	3.073012	-1.870557
C	-1.501065	1.617987	1.833733
C	-2.318160	1.889975	0.604174
C	-0.837885	2.202899	0.600870
C	-1.264442	0.178393	2.221151
C	-1.612125	2.538254	3.025700
C	-3.282060	2.995608	0.528339
C	0.058788	1.389315	-0.244331
C	-4.504142	2.915947	0.016171
C	2.234693	1.296483	-1.136058
C	2.857960	0.213517	-0.291318
C	3.218929	2.302098	-1.540182
C	2.634018	-1.116284	-0.617993
C	3.603309	0.541784	0.833159
C	3.139108	-2.129563	0.183312
C	4.126859	-0.463312	1.629021
C	3.888190	-1.782296	1.302969
C	1.869488	-3.941963	-0.667653
C	2.046819	-5.035281	-1.502795
C	0.599636	-3.434528	-0.425102
C	0.944725	-5.624845	-2.099996
C	-0.492102	-4.028121	-1.040731
C	-0.328628	-5.121703	-1.877283
H	-2.585358	1.004416	0.039098
H	-0.551040	3.245366	0.683827
H	-2.047646	-0.146765	2.907474
H	-1.271269	-0.497970	1.370039
H	-0.307697	0.067482	2.734777
H	-1.699320	3.588710	2.750938
H	-2.485863	2.281033	3.626248
H	-0.730736	2.441831	3.661044
H	-2.983852	3.964014	0.910601
H	1.810104	0.859605	-2.045676
H	2.044018	-1.366022	-1.490139
H	3.787146	1.576911	1.090588
H	4.716804	-0.231328	2.505337
H	3.044055	-5.419073	-1.672789
H	0.452814	-2.583786	0.227454
H	1.086352	-6.478764	-2.748924
H	-1.480147	-3.627290	-0.858157
H	-1.186680	-5.578509	-2.350970

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	1.717563
Cl2	C15	1.718669
F3	C23	1.330060
O4	C14	1.343559
O4	C16	1.425426
O5	C14	1.200858
O6	C21	1.351006
O6	C24	1.367923
N7	C18	1.148229
C8	C12	1.509971
C8	C10	1.517195
C8	C9	1.501145
C8	C11	1.509475
C9	C13	1.468768
C9	C10	1.512993
C9	H30	1.083937
C10	C14	1.476586
C10	H31	1.084389
C11	H33	1.087155
C11	H34	1.091547
C11	H32	1.090952
C12	H35	1.089291
C12	H37	1.090782
C12	H36	1.090981
C13	C15	1.327459
C13	H38	1.082988
C16	H39	1.094780
C16	C18	1.464001
C16	C17	1.508265
C17	C20	1.388435
C17	C19	1.387529
C19	H40	1.082177
C19	C21	1.387062
C20	H41	1.082383
C20	C22	1.384817
C21	C23	1.391169
C22	H42	1.081564
C22	C23	1.379490
C24	C26	1.388829
C24	C25	1.387174
C25	H43	1.081977
C25	C27	1.385224
C26	H44	1.082196
C26	C28	1.386811
C27	H45	1.081824
C27	C29	1.387148
C28	C29	1.386530
C28	H46	1.081772
C29	H47	1.081344

Total SCF energy

	Value	Units
Total Energy	-2149.91367344	Eh
Nuclear Repulsion	2928.48160839	Eh
Electronic Energy	-5078.39528183	Eh
One Electron Energy	-8769.86532534	Eh
Two Electron Energy	3691.47004352	Eh
Potential Energy	-4293.44316835	Eh
Kinetic Energy	2143.52949491	Eh
Virial Ratio	2.00297835
Dispersion correction	-0.024735818	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.91937	-10.69147	-0.77210
y	-12.20193	11.87265	-0.32928
z	9.71539	-8.82649	0.88889
μ [Debye]			3.10754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91367344	Eh
Final Single Point Energy	-2149.93840926
Nuclear Repulsion	2928.48160839	Eh
Dispersion correction	-0.024735818	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License