Cypermethrin_beta_CONF240_gas

Title:	Cypermethrin_beta_CONF240_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457065
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_beta_CONF240_gas
Cl	-1.691095	-0.067102	1.045824
Cl	-4.571904	-0.298809	1.040422
O	1.220738	-1.604338	-1.105736
O	1.305296	-2.937050	0.690696
O	0.606558	3.335442	0.523897
N	3.573673	-0.104508	-2.903866
C	-1.360724	-4.133724	-0.463907
C	-1.651536	-3.094899	0.564015
C	-0.715032	-2.764682	-0.579710
C	-0.545597	-5.341234	-0.070001
C	-2.408040	-4.429952	-1.511198
C	-2.951763	-2.397116	0.663789
C	0.691723	-2.487991	-0.238892
C	-3.057334	-1.093163	0.887370
C	2.466044	-1.028728	-0.726828
C	2.243589	0.072182	0.281372
C	3.070033	-0.518299	-1.958682
C	1.560492	1.218606	-0.106077
C	2.645821	-0.097640	1.597449
C	1.298536	2.207064	0.830998
C	2.366670	0.892269	2.528050
C	1.699371	2.044767	2.152043
C	0.825509	3.976978	-0.663521
C	-0.276381	4.541910	-1.288201
C	2.096065	4.119199	-1.207047
C	-0.102558	5.259029	-2.461654
C	2.252396	4.828635	-2.387431
C	1.159053	5.402058	-3.019408
H	-1.142857	-3.236392	1.514596
H	-1.117745	-2.130865	-1.360890
H	-1.210220	-6.134273	0.277024
H	0.165688	-5.131157	0.724233
H	0.009868	-5.728603	-0.925743
H	-3.116928	-5.175488	-1.145892
H	-1.943871	-4.831594	-2.412749
H	-2.975474	-3.544541	-1.799448
H	-3.866332	-2.973134	0.586145
H	3.136976	-1.787685	-0.313022
H	1.238913	1.344419	-1.133475
H	3.156925	-1.002045	1.898184
H	2.674103	0.765739	3.557205
H	1.483130	2.822547	2.872287
H	-1.258214	4.421606	-0.849649
H	2.958584	3.685056	-0.718178
H	-0.963325	5.700843	-2.945905
H	3.241826	4.934504	-2.811775
H	1.289955	5.955398	-3.939200

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	1.715960
Cl2	C14	1.717075
O3	C13	1.346149
O3	C15	1.423266
O4	C13	1.200941
O5	C23	1.367285
O5	C20	1.358816
N6	C17	1.148150
C7	C8	1.490085
C7	C10	1.509197
C7	C11	1.510444
C7	C9	1.518092
C8	H29	1.087372
C8	C9	1.514658
C8	C12	1.479002
C9	C13	1.473660
C9	H30	1.083579
C10	H32	1.086677
C10	H31	1.091357
C10	H33	1.091279
C11	H35	1.090671
C11	H36	1.090423
C11	H34	1.091693
C12	H37	1.083634
C12	C14	1.327188
C15	C16	1.509290
C15	C17	1.463832
C15	H38	1.094258
C16	C18	1.389614
C16	C19	1.386611
C18	H39	1.083877
C18	C20	1.387004
C19	H40	1.081488
C19	C21	1.387034
C20	C22	1.390025
C21	H41	1.081520
C21	C22	1.383807
C22	H42	1.081875
C23	C25	1.389230
C23	C24	1.386916
C24	C26	1.386170
C24	H43	1.082034
C25	C27	1.386018
C25	H44	1.082318
C26	H45	1.081951
C26	C28	1.386798
C27	H46	1.081780
C27	C28	1.386942
C28	H47	1.081359

Total SCF energy

	Value	Units
Total Energy	-2050.65932813	Eh
Nuclear Repulsion	2871.85404494	Eh
Electronic Energy	-4922.51337306	Eh
One Electron Energy	-8519.46702313	Eh
Two Electron Energy	3596.95365007	Eh
Potential Energy	-4095.20410966	Eh
Kinetic Energy	2044.54478153	Eh
Virial Ratio	2.00299066
Dispersion correction	-0.026431361	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.55120	-10.34702	-0.79583
y	-12.29913	11.55809	-0.74104
z	-8.99317	9.54378	0.55060
μ [Debye]			3.09813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65932813	Eh
Final Single Point Energy	-2050.68575949
Nuclear Repulsion	2871.85404494	Eh
Dispersion correction	-0.026431361	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License