Cypermethrin_CONF240_gas

Title:	Cypermethrin_CONF240_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456665
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_CONF240_gas
Cl	-0.349549	-6.530790	0.572495
Cl	-2.509540	-6.463931	2.482822
O	0.636659	-0.391810	1.090715
O	1.346807	-1.810176	-0.491648
O	0.773082	4.833712	-0.017511
N	2.316067	1.007055	3.567258
C	-1.690313	-2.480959	-0.781666
C	-1.041048	-3.494821	0.111587
C	-0.865230	-2.012964	0.399108
C	-1.171109	-2.347070	-2.193073
C	-3.177814	-2.237408	-0.680128
C	-1.798126	-4.314550	1.065482
C	0.482659	-1.428534	0.250035
C	-1.574689	-5.596121	1.330585
C	1.906699	0.257814	1.098023
C	1.932878	1.417200	0.133442
C	2.126020	0.679515	2.483181
C	1.328970	2.620578	0.467995
C	2.524547	1.252847	-1.112602
C	1.330235	3.669797	-0.440208
C	2.516417	2.306417	-2.012336
C	1.926912	3.517381	-1.687151
C	0.281387	5.728906	-0.927357
C	0.742276	7.034289	-0.869287
C	-0.693111	5.360406	-1.845763
C	0.217860	7.981448	-1.736624
C	-1.202121	6.313965	-2.712872
C	-0.750127	7.625203	-2.663056
H	-0.163916	-3.969759	-0.312886
H	-1.434569	-1.611588	1.229725
H	-1.309082	-1.328323	-2.559408
H	-1.733193	-3.013251	-2.849234
H	-0.118139	-2.597030	-2.287946
H	-3.546799	-2.239996	0.344774
H	-3.728097	-3.000322	-1.232824
H	-3.429446	-1.267166	-1.110308
H	-2.602823	-3.845010	1.617504
H	2.697056	-0.452206	0.837289
H	0.870592	2.766224	1.438851
H	2.981088	0.309459	-1.379218
H	2.983593	2.189289	-2.980817
H	1.943180	4.335325	-2.395250
H	1.498774	7.302024	-0.143554
H	-1.055138	4.340585	-1.877628
H	0.574487	9.001741	-1.688547
H	-1.963720	6.030196	-3.427026
H	-1.155031	8.365677	-3.339418

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	1.717345
Cl2	C14	1.718921
O3	C13	1.343598
O3	C15	1.426558
O4	C13	1.201040
O5	C20	1.357862
O5	C23	1.367829
N6	C17	1.148313
C7	C8	1.499120
C7	C10	1.509824
C7	C11	1.510724
C7	C9	1.514598
C8	C12	1.468005
C8	H29	1.084022
C8	C9	1.519697
C9	H30	1.084055
C9	C13	1.476681
C10	H33	1.086382
C10	H32	1.091001
C10	H31	1.091368
C11	H34	1.089303
C11	H36	1.090753
C11	H35	1.091019
C12	C14	1.327640
C12	H37	1.082928
C15	C17	1.464444
C15	H38	1.093972
C15	C16	1.508402
C16	C19	1.389140
C16	C18	1.387353
C18	C20	1.387694
C18	H39	1.083460
C19	C21	1.385495
C19	H40	1.081432
C20	C22	1.390727
C21	C22	1.385531
C21	H41	1.081632
C22	H42	1.081989
C23	C24	1.385574
C23	C25	1.388851
C24	H43	1.081970
C24	C26	1.387226
C25	H44	1.082642
C25	C27	1.385729
C26	H45	1.081893
C26	C28	1.386429
C27	C28	1.387849
C27	H46	1.081931
C28	H47	1.081533

Total SCF energy

	Value	Units
Total Energy	-2050.66175271	Eh
Nuclear Repulsion	2643.71882128	Eh
Electronic Energy	-4694.38057399	Eh
One Electron Energy	-8062.63954647	Eh
Two Electron Energy	3368.25897248	Eh
Potential Energy	-4095.19170253	Eh
Kinetic Energy	2044.52994982	Eh
Virial Ratio	2.00299913
Dispersion correction	-0.022522688	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.50712	3.57142	-0.93570
y	37.49924	-36.69926	0.79997
z	-24.72239	22.76152	-1.96087
μ [Debye]			5.88496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66175271	Eh
Final Single Point Energy	-2050.6842754
Nuclear Repulsion	2643.71882128	Eh
Dispersion correction	-0.022522688	Eh

Report data

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