Cypermethrin_theta_CONF205_gas

Title:	Cypermethrin_theta_CONF205_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421631
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_theta_CONF205_gas
Cl	0.451133	-6.393856	-0.326839
Cl	2.639071	-6.418776	-2.205198
O	-0.853983	-0.450727	-1.256208
O	-1.402896	-1.772267	0.465087
O	-0.627281	4.584024	0.056465
N	-2.700689	0.956853	-3.612089
C	1.695263	-2.163698	0.677291
C	1.093551	-3.324363	-0.055654
C	0.782324	-1.907012	-0.504480
C	1.225452	-1.903332	2.088350
C	3.149705	-1.810982	0.469496
C	1.873776	-4.191802	-0.945594
C	-0.595392	-1.402614	-0.342533
C	1.674063	-5.491624	-1.127233
C	-2.136403	0.165086	-1.187505
C	-2.135994	1.316469	-0.212817
C	-2.439302	0.608214	-2.549620
C	-1.375551	2.444611	-0.484747
C	-2.860356	1.226268	0.967117
C	-1.354325	3.496515	0.419122
C	-2.835068	2.285047	1.861203
C	-2.090597	3.423143	1.597520
C	-0.173733	5.460199	1.003447
C	-0.499976	6.799014	0.858444
C	0.641294	5.037393	2.045430
C	-0.001025	7.724250	1.763530
C	1.125785	5.970476	2.948264
C	0.808706	7.314764	2.811683
H	0.277812	-3.810350	0.467097
H	1.279690	-1.564811	-1.404780
H	0.205155	-2.231800	2.265947
H	1.282181	-0.839530	2.325598
H	1.873248	-2.433310	2.788286
H	3.328884	-0.774930	0.759712
H	3.476094	-1.915121	-0.564460
H	3.789160	-2.445021	1.085478
H	2.677161	-3.746203	-1.518746
H	-2.897471	-0.564846	-0.895531
H	-0.807304	2.527948	-1.403511
H	-3.434148	0.336608	1.188821
H	-3.406716	2.228152	2.777663
H	-2.092453	4.245697	2.300304
H	-1.132163	7.108460	0.036666
H	0.898958	3.990699	2.146196
H	-0.251943	8.770196	1.647764
H	1.763054	5.644051	3.759377
H	1.194354	8.038684	3.516527

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	1.717618
Cl2	C14	1.718389
O3	C13	1.344530
O3	C15	1.424271
O4	C13	1.200398
O5	C20	1.357494
O5	C23	1.367539
N6	C17	1.148352
C7	C9	1.515232
C7	C8	1.498803
C7	C11	1.510956
C7	C10	1.509835
C8	C9	1.518944
C8	H29	1.083920
C8	C12	1.467377
C9	H30	1.083981
C9	C13	1.476057
C10	H31	1.086480
C10	H32	1.091412
C10	H33	1.091067
C11	H34	1.090749
C11	H36	1.091028
C11	H35	1.089238
C12	C14	1.327560
C12	H37	1.082815
C15	C17	1.464059
C15	H38	1.094200
C15	C16	1.508542
C16	C19	1.387473
C16	C18	1.387416
C18	C20	1.387059
C18	H39	1.083502
C19	C21	1.386017
C19	H40	1.081612
C20	C22	1.391439
C21	C22	1.385290
C21	H41	1.081627
C22	H42	1.081898
C23	C24	1.385599
C23	C25	1.388799
C24	C26	1.387153
C24	H43	1.082006
C25	H44	1.082642
C25	C27	1.385816
C26	H45	1.081834
C26	C28	1.386351
C27	C28	1.387913
C27	H46	1.081929
C28	H47	1.081476

Total SCF energy

	Value	Units
Total Energy	-2050.66165757	Eh
Nuclear Repulsion	2661.03081053	Eh
Electronic Energy	-4711.69246810	Eh
One Electron Energy	-8097.24268158	Eh
Two Electron Energy	3385.55021348	Eh
Potential Energy	-4095.20077583	Eh
Kinetic Energy	2044.53911826	Eh
Virial Ratio	2.00299458
Dispersion correction	-0.022704814	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.03420	-3.07437	0.95983
y	38.66494	-37.80112	0.86382
z	22.79523	-20.89967	1.89555
μ [Debye]			5.82985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66165757	Eh
Final Single Point Energy	-2050.68436238
Nuclear Repulsion	2661.03081053	Eh
Dispersion correction	-0.022704814	Eh

Report data

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