Cypermethrin_zeta_CONF186_gas

Title:	Cypermethrin_zeta_CONF186_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421250
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_zeta_CONF186_gas
Cl	-0.550496	4.486317	0.504807
Cl	-2.665973	5.997392	-0.750169
O	1.316091	0.855921	-0.479015
O	-0.173093	0.253310	1.082740
O	1.338762	-4.601862	0.671162
N	4.528279	1.563119	-0.182776
C	-2.212444	0.843143	-1.222922
C	-2.181623	1.980143	-0.258233
C	-0.883440	1.479607	-0.844034
C	-2.586730	-0.528432	-0.717567
C	-2.663842	1.098441	-2.641094
C	-2.681015	3.324193	-0.622815
C	0.078843	0.796046	0.040873
C	-2.048899	4.452439	-0.327937
C	2.352318	0.177668	0.227701
C	2.478583	-1.246737	-0.255787
C	3.569290	0.955643	-0.010448
C	1.852356	-2.254496	0.466083
C	3.157922	-1.540515	-1.431212
C	1.901162	-3.562757	-0.000291
C	3.212298	-2.851242	-1.876052
C	2.582892	-3.863820	-1.171816
C	0.199279	-4.404799	1.401838
C	0.159899	-4.921927	2.687287
C	-0.906510	-3.758846	0.864257
C	-0.998098	-4.791994	3.439529
C	-2.053490	-3.627678	1.629940
C	-2.105811	-4.141769	2.917792
H	-2.331254	1.706314	0.783638
H	-0.430248	2.089744	-1.616642
H	-2.123337	-1.305070	-1.329540
H	-3.668414	-0.657876	-0.786596
H	-2.295083	-0.694461	0.316620
H	-3.749542	1.012059	-2.720456
H	-2.224977	0.364262	-3.318198
H	-2.381199	2.088308	-3.000772
H	-3.631062	3.402573	-1.138208
H	2.153216	0.191217	1.303449
H	1.323520	-2.016144	1.380258
H	3.653186	-0.758064	-1.991510
H	3.746708	-3.088463	-2.786038
H	2.620082	-4.888188	-1.518299
H	1.030171	-5.424556	3.088251
H	-0.873907	-3.361192	-0.142181
H	-1.028699	-5.197070	4.442369
H	-2.915104	-3.124475	1.210843
H	-3.005055	-4.037579	3.509482

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	1.714591
Cl2	C14	1.716374
O3	C13	1.343373
O3	C15	1.425918
O4	C13	1.201466
O5	C23	1.367897
O5	C20	1.359000
N6	C17	1.148209
C7	C9	1.521478
C7	C11	1.510016
C7	C8	1.491423
C7	C10	1.508871
C8	C9	1.509628
C8	H29	1.087597
C8	C12	1.479454
C9	H30	1.083777
C9	C13	1.475230
C10	H33	1.087275
C10	H32	1.091586
C10	H31	1.091976
C11	H35	1.090913
C11	H36	1.090455
C11	H34	1.092019
C12	C14	1.326447
C12	H37	1.083680
C15	C17	1.463892
C15	H38	1.094102
C15	C16	1.509514
C16	C19	1.389040
C16	C18	1.388825
C18	H39	1.082680
C18	C20	1.389760
C19	H40	1.082335
C19	C21	1.385224
C20	C22	1.388476
C21	H41	1.081639
C21	C22	1.384707
C22	H42	1.082018
C23	C24	1.386128
C23	C25	1.388891
C24	H43	1.082027
C24	C26	1.386978
C25	H44	1.082640
C25	C27	1.385294
C26	H45	1.081994
C26	C28	1.386373
C27	H46	1.082236
C27	C28	1.387656
C28	H47	1.081477

Total SCF energy

	Value	Units
Total Energy	-2050.65958341	Eh
Nuclear Repulsion	2807.61385478	Eh
Electronic Energy	-4858.27343819	Eh
One Electron Energy	-8390.48166176	Eh
Two Electron Energy	3532.20822357	Eh
Potential Energy	-4095.19744721	Eh
Kinetic Energy	2044.53786379	Eh
Virial Ratio	2.00299418
Dispersion correction	-0.026217854	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.86155	8.14787	-1.71368
y	-36.23346	35.16443	-1.06903
z	-4.88035	4.38331	-0.49703
μ [Debye]			5.28704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65958341	Eh
Final Single Point Energy	-2050.68580127
Nuclear Repulsion	2807.61385478	Eh
Dispersion correction	-0.026217854	Eh

Report data

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