Cypermethrin_zeta_CONF135_gas

Title:	Cypermethrin_zeta_CONF135_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421276
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_zeta_CONF135_gas
Cl	-4.054029	3.840757	0.642804
Cl	-3.093170	6.317731	-0.482012
O	1.636462	1.065149	0.077875
O	-0.384457	0.249585	0.594709
O	1.335420	-4.516237	-0.540031
N	4.351053	1.230432	1.961222
C	-1.208203	1.730154	-2.041713
C	-1.608281	2.541800	-0.845254
C	-0.181098	2.046902	-0.971719
C	-1.781295	0.340032	-2.175495
C	-1.005757	2.412097	-3.374049
C	-1.869850	3.984560	-0.925084
C	0.296731	1.023038	-0.021318
C	-2.872965	4.619627	-0.330933
C	2.251976	0.084681	0.910171
C	2.611177	-1.143896	0.111277
C	3.430127	0.733883	1.487688
C	1.800622	-2.267255	0.207976
C	3.700070	-1.130447	-0.750945
C	2.097032	-3.391916	-0.553853
C	3.976867	-2.253608	-1.512702
C	3.185748	-3.385887	-1.415742
C	0.622750	-4.846572	0.580778
C	1.237632	-4.958055	1.821286
C	-0.726733	-5.123539	0.432186
C	0.483602	-5.341216	2.919065
C	-1.468100	-5.515116	1.537403
C	-0.869419	-5.619690	2.783465
H	-2.201802	2.002424	-0.115977
H	0.567424	2.778261	-1.254867
H	-2.717146	0.386810	-2.735078
H	-1.990903	-0.129602	-1.218180
H	-1.098302	-0.308602	-2.726958
H	-0.388523	1.791347	-4.025041
H	-0.515777	3.381575	-3.293109
H	-1.964291	2.567135	-3.871838
H	-1.193465	4.596408	-1.508967
H	1.586459	-0.188146	1.734535
H	0.938408	-2.256737	0.862709
H	4.335931	-0.257217	-0.820963
H	4.826720	-2.254129	-2.181782
H	3.404635	-4.268489	-2.002027
H	2.295323	-4.752502	1.928128
H	-1.186467	-5.037055	-0.543370
H	0.960896	-5.428975	3.885988
H	-2.521622	-5.732403	1.421156
H	-1.451584	-5.920056	3.643920

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	1.717473
Cl2	C14	1.718974
O3	C15	1.425795
O3	C13	1.344058
O4	C13	1.200723
O5	C23	1.368661
O5	C20	1.358065
N6	C17	1.148434
C7	C9	1.516628
C7	C11	1.510348
C7	C8	1.500115
C7	C10	1.509560
C8	C9	1.515839
C8	C12	1.468451
C8	H29	1.083992
C9	H30	1.084133
C9	C13	1.476442
C10	H33	1.091475
C10	H31	1.091393
C10	H32	1.086712
C11	H35	1.089275
C11	H34	1.090917
C11	H36	1.091154
C12	C14	1.327616
C12	H37	1.082947
C15	C16	1.508860
C15	H38	1.094040
C15	C17	1.463909
C16	C19	1.388991
C16	C18	1.388627
C18	C20	1.390361
C18	H39	1.082681
C19	H40	1.082475
C19	C21	1.385056
C20	C22	1.388593
C21	H41	1.081628
C21	C22	1.384676
C22	H42	1.081956
C23	C24	1.389017
C23	C25	1.385603
C24	H43	1.082764
C24	C26	1.385818
C25	C27	1.387250
C25	H44	1.081917
C26	H45	1.081874
C26	C28	1.388021
C27	H46	1.081959
C27	C28	1.386371
C28	H47	1.081443

Total SCF energy

	Value	Units
Total Energy	-2050.66223101	Eh
Nuclear Repulsion	2705.92162644	Eh
Electronic Energy	-4756.58385745	Eh
One Electron Energy	-8187.08951402	Eh
Two Electron Energy	3430.50565657	Eh
Potential Energy	-4095.19109312	Eh
Kinetic Energy	2044.52886211	Eh
Virial Ratio	2.00299989
Dispersion correction	-0.023119738	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.38231	-11.91457	-0.53226
y	-31.57172	30.64350	-0.92821
z	-12.11585	10.95671	-1.15914
μ [Debye]			4.00967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66223101	Eh
Final Single Point Energy	-2050.68535075
Nuclear Repulsion	2705.92162644	Eh
Dispersion correction	-0.023119738	Eh

Report data

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