Cypermethrin_zeta_CONF66_gas

Title:	Cypermethrin_zeta_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458020
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_CONF66_gas
Cl	-1.993408	5.511080	1.389441
Cl	-3.190326	6.326999	-1.104203
O	1.672226	0.956142	-1.334499
O	1.323516	1.768653	0.721176
O	0.049517	-3.550604	-0.039641
N	4.244522	-0.368175	-2.954008
C	-1.650538	1.409722	-0.348174
C	-1.291373	2.854603	-0.139634
C	-0.377448	1.972020	-0.954142
C	-1.584924	0.490079	0.847612
C	-2.740709	1.031277	-1.322006
C	-2.012060	3.947914	-0.803622
C	0.936956	1.591856	-0.399120
C	-2.347454	5.102477	-0.240824
C	2.841716	0.312156	-0.857407
C	2.505686	-0.905987	-0.026108
C	3.609731	-0.061377	-2.047254
C	1.463555	-1.733127	-0.416330
C	3.234452	-1.186887	1.118511
C	1.130455	-2.831690	0.362916
C	2.907530	-2.300187	1.876001
C	1.854431	-3.123776	1.513813
C	-0.066542	-4.861838	0.337669
C	0.906555	-5.791377	-0.004461
C	-1.202944	-5.246399	1.030288
C	0.735084	-7.116936	0.360102
C	-1.367354	-6.578739	1.381261
C	-0.399204	-7.515320	1.054200
H	-0.917396	3.083540	0.851633
H	-0.394803	2.089298	-2.032310
H	-2.550789	0.484768	1.355130
H	-0.833181	0.787745	1.574503
H	-1.366146	-0.534267	0.539453
H	-2.621367	-0.006911	-1.634922
H	-2.744789	1.641379	-2.224488
H	-3.721615	1.126215	-0.853839
H	-2.294286	3.820305	-1.841400
H	3.453207	1.001199	-0.264894
H	0.892158	-1.532402	-1.314156
H	4.039757	-0.534012	1.428727
H	3.465851	-2.520934	2.775619
H	1.596019	-3.974672	2.129759
H	1.786563	-5.481082	-0.553470
H	-1.951642	-4.507815	1.284819
H	1.491881	-7.842999	0.094822
H	-2.255752	-6.881757	1.919128
H	-0.528488	-8.551937	1.333636

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	1.717576
Cl2	C14	1.719102
O3	C13	1.348958
O3	C15	1.417759
O4	C13	1.198227
O5	C23	1.369367
O5	C20	1.359160
N6	C17	1.148602
C7	C9	1.517938
C7	C11	1.509981
C7	C8	1.503386
C7	C10	1.509951
C8	C9	1.509184
C8	C12	1.468196
C8	H29	1.083919
C9	C13	1.476561
C9	H30	1.084667
C10	H33	1.091838
C10	H31	1.091099
C10	H32	1.087241
C11	H35	1.089364
C11	H36	1.091041
C11	H34	1.090868
C12	C14	1.327496
C12	H37	1.083014
C15	C17	1.464619
C15	C16	1.512563
C15	H38	1.095342
C16	C18	1.386532
C16	C19	1.385697
C18	H39	1.082994
C18	C20	1.387451
C19	H40	1.082126
C19	C21	1.385679
C20	C22	1.390690
C21	C22	1.385098
C21	H41	1.081556
C22	H42	1.081753
C23	C24	1.388529
C23	C25	1.385286
C24	C26	1.385430
C24	H43	1.082639
C25	H44	1.082054
C25	C27	1.387567
C26	H45	1.081796
C26	C28	1.388197
C27	H46	1.081837
C27	C28	1.386170
C28	H47	1.081376

Total SCF energy

	Value	Units
Total Energy	-2050.66023143	Eh
Nuclear Repulsion	2714.48702083	Eh
Electronic Energy	-4765.14725226	Eh
One Electron Energy	-8204.13156566	Eh
Two Electron Energy	3438.98431340	Eh
Potential Energy	-4095.19898159	Eh
Kinetic Energy	2044.53875016	Eh
Virial Ratio	2.00299406
Dispersion correction	-0.024577380	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.76245	-2.67423	-0.91178
y	-42.70242	41.43338	-1.26905
z	4.21235	-3.28799	0.92436
μ [Debye]			4.61480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66023143	Eh
Final Single Point Energy	-2050.68480881
Nuclear Repulsion	2714.48702083	Eh
Dispersion correction	-0.024577380	Eh

Report data

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