Cypermethrin_zeta_CONF87_gas

Title:	Cypermethrin_zeta_CONF87_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458033
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_CONF87_gas
Cl	-0.871614	6.120294	-0.956819
Cl	-3.609836	5.770004	-1.796234
O	0.416518	-0.074748	-1.152196
O	1.507232	1.710523	-0.358380
O	1.526053	-4.012576	2.192683
N	1.202521	-2.470868	-3.299809
C	-1.253661	2.144677	1.103151
C	-1.075455	3.117053	-0.025489
C	-0.883533	1.635082	-0.276372
C	-0.233917	2.156104	2.215717
C	-2.642721	1.799566	1.584921
C	-2.210770	3.803098	-0.654136
C	0.474939	1.139974	-0.577894
C	-2.218120	5.061239	-1.077237
C	1.664424	-0.696838	-1.437285
C	2.260430	-1.347445	-0.213072
C	1.385650	-1.686409	-2.481235
C	1.582556	-2.397199	0.397293
C	3.458714	-0.883546	0.302964
C	2.128763	-2.998843	1.521160
C	3.991078	-1.488750	1.432880
C	3.337712	-2.544350	2.040272
C	0.612570	-4.814942	1.563474
C	-0.621355	-4.984547	2.170116
C	0.923635	-5.486487	0.388262
C	-1.551663	-5.839128	1.596994
C	-0.019373	-6.327918	-0.180424
C	-1.257338	-6.509034	0.419754
H	-0.151517	3.682614	0.010008
H	-1.676115	1.116914	-0.804461
H	-0.137906	1.165370	2.663206
H	-0.558887	2.842930	2.998701
H	0.753310	2.471653	1.888053
H	-3.367130	1.699622	0.777933
H	-3.011564	2.566630	2.267044
H	-2.629225	0.851967	2.124225
H	-3.128891	3.246458	-0.795915
H	2.370795	0.031633	-1.847904
H	0.641550	-2.746249	-0.010698
H	3.968418	-0.051479	-0.163667
H	4.926852	-1.134653	1.843834
H	3.751727	-3.023737	2.917577
H	-0.842850	-4.456095	3.087881
H	1.890718	-5.354445	-0.080041
H	-2.513646	-5.974589	2.072889
H	0.220178	-6.847507	-1.098392
H	-1.986564	-7.170388	-0.028052

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	1.717317
Cl2	C14	1.719354
O3	C13	1.344911
O3	C15	1.423215
O4	C13	1.199726
O5	C20	1.357150
O5	C23	1.368995
N6	C17	1.148467
C7	C11	1.510196
C7	C8	1.500367
C7	C10	1.509242
C7	C9	1.516498
C8	H29	1.083873
C8	C12	1.467922
C8	C9	1.515260
C9	H30	1.084234
C9	C13	1.476988
C10	H32	1.091054
C10	H31	1.091338
C10	H33	1.086992
C11	H35	1.090745
C11	H34	1.089030
C11	H36	1.090401
C12	C14	1.327399
C12	H37	1.083003
C15	C17	1.465195
C15	C16	1.509043
C15	H38	1.094641
C16	C19	1.384695
C16	C18	1.390698
C18	C20	1.386865
C18	H39	1.083414
C19	H40	1.081609
C19	C21	1.387946
C20	C22	1.391977
C21	H41	1.081638
C21	C22	1.382065
C22	H42	1.082074
C23	C25	1.388833
C23	C24	1.385407
C24	C26	1.387174
C24	H43	1.081949
C25	C27	1.385884
C25	H44	1.082586
C26	H45	1.081775
C26	C28	1.386108
C27	H46	1.081676
C27	C28	1.387651
C28	H47	1.081522

Total SCF energy

	Value	Units
Total Energy	-2050.66213932	Eh
Nuclear Repulsion	2710.12635154	Eh
Electronic Energy	-4760.78849085	Eh
One Electron Energy	-8195.59938542	Eh
Two Electron Energy	3434.81089457	Eh
Potential Energy	-4095.20010046	Eh
Kinetic Energy	2044.53796115	Eh
Virial Ratio	2.00299538
Dispersion correction	-0.023469098	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.46524	-4.79024	-0.32500
y	-32.23985	32.00451	-0.23534
z	20.30066	-18.97550	1.32517
μ [Debye]			3.51934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66213932	Eh
Final Single Point Energy	-2050.68560842
Nuclear Repulsion	2710.12635154	Eh
Dispersion correction	-0.023469098	Eh

Report data

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