Cypermethrin_zeta_CONF82_gas

Title:	Cypermethrin_zeta_CONF82_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458031
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_zeta_CONF82_gas
Cl	-0.902516	6.152400	-1.300450
Cl	-3.676065	5.711213	-1.961563
O	0.314537	-0.068332	-0.959850
O	1.518752	1.723537	-0.371420
O	1.617552	-4.123368	2.237706
N	0.845248	-2.509380	-3.134844
C	-1.093723	2.490855	1.185907
C	-1.013710	3.251755	-0.103904
C	-0.861083	1.742414	-0.111636
C	0.020716	2.678938	2.185826
C	-2.438747	2.274079	1.838793
C	-2.193691	3.860069	-0.730408
C	0.455033	1.176684	-0.470833
C	-2.241457	5.077102	-1.258646
C	1.513551	-0.739728	-1.331957
C	2.178546	-1.400877	-0.150070
C	1.120271	-1.727349	-2.339834
C	1.550192	-2.471436	0.476289
C	3.395306	-0.925734	0.311663
C	2.166112	-3.085502	1.556754
C	3.994934	-1.540269	1.401916
C	3.391790	-2.618688	2.021503
C	0.721148	-4.960900	1.631134
C	-0.450967	-5.244973	2.313902
C	0.990925	-5.558234	0.406423
C	-1.360210	-6.137982	1.766540
C	0.067683	-6.438207	-0.135337
C	-1.108817	-6.732034	0.539486
H	-0.083491	3.789063	-0.249079
H	-1.706837	1.165899	-0.469015
H	0.143783	1.785532	2.800508
H	-0.228351	3.506882	2.851300
H	0.977745	2.901906	1.722066
H	-2.386918	1.442215	2.542272
H	-3.231533	2.045973	1.127518
H	-2.739558	3.163242	2.394826
H	-3.108829	3.282467	-0.770712
H	2.212637	-0.041480	-1.802622
H	0.594923	-2.830623	0.112448
H	3.867407	-0.079209	-0.168304
H	4.945362	-1.177637	1.769409
H	3.859425	-3.107604	2.865990
H	-0.640149	-4.774895	3.269977
H	1.910537	-5.340266	-0.121597
H	-2.272931	-6.363151	2.302108
H	0.274774	-6.898606	-1.092047
H	-1.822897	-7.422064	0.111278

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	C14	1.717782
Cl2	C14	1.718805
O3	C15	1.423682
O3	C13	1.344969
O4	C13	1.200179
O5	C20	1.357122
O5	C23	1.368550
N6	C17	1.148587
C7	C11	1.510742
C7	C8	1.499661
C7	C10	1.509035
C7	C9	1.515884
C8	H29	1.084012
C8	C12	1.467961
C8	C9	1.517058
C9	H30	1.084154
C9	C13	1.476900
C10	H31	1.091400
C10	H32	1.091046
C10	H33	1.086597
C11	H36	1.090995
C11	H35	1.089245
C11	H34	1.090673
C12	C14	1.327587
C12	H37	1.082925
C15	C17	1.464882
C15	H38	1.094439
C15	C16	1.508706
C16	C19	1.385447
C16	C18	1.390414
C18	C20	1.387025
C18	H39	1.083483
C19	H40	1.081597
C19	C21	1.387753
C20	C22	1.391472
C21	H41	1.081604
C21	C22	1.382266
C22	H42	1.082072
C23	C25	1.389066
C23	C24	1.385902
C24	C26	1.387009
C24	H43	1.082055
C25	H44	1.082590
C25	C27	1.385724
C26	H45	1.081940
C26	C28	1.386275
C27	C28	1.387758
C27	H46	1.081734
C28	H47	1.081394

Total SCF energy

	Value	Units
Total Energy	-2050.66227617	Eh
Nuclear Repulsion	2693.92084709	Eh
Electronic Energy	-4744.58312327	Eh
One Electron Energy	-8163.21545365	Eh
Two Electron Energy	3418.63233038	Eh
Potential Energy	-4095.19738375	Eh
Kinetic Energy	2044.53510758	Eh
Virial Ratio	2.00299685
Dispersion correction	-0.023211495	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.32852	-6.50935	-0.18083
y	-30.22918	30.11195	-0.11723
z	22.14835	-20.77886	1.36950
μ [Debye]			3.52382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66227617	Eh
Final Single Point Energy	-2050.68548767
Nuclear Repulsion	2693.92084709	Eh
Dispersion correction	-0.023211495	Eh

Report data

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