Cypermethrin_theta_CONF65_gas

Title:	Cypermethrin_theta_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457618
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_theta_CONF65_gas
Cl	1.991981	-5.513375	1.394331
Cl	3.195608	-6.325677	-1.097184
O	-1.665461	-0.950199	-1.337073
O	-1.329758	-1.772696	0.716702
O	-0.049824	3.555325	-0.025902
N	-4.223730	0.382802	-2.968304
C	1.650168	-1.410922	-0.338528
C	1.290246	-2.856282	-0.134063
C	0.379683	-1.972298	-0.950569
C	1.579166	-0.493483	0.858724
C	2.743951	-1.030470	-1.307508
C	2.014102	-3.948054	-0.797197
C	-0.936859	-1.591856	-0.400582
C	2.350562	-5.102275	-0.234313
C	-2.836701	-0.305920	-0.864339
C	-2.503140	0.908275	-0.026351
C	-3.596668	0.073059	-2.057629
C	-1.462349	1.739142	-0.412692
C	-3.231942	1.182081	1.120117
C	-1.130486	2.833855	0.372398
C	-2.906517	2.292027	1.883214
C	-1.854453	3.118787	1.525130
C	0.064822	4.865827	0.353750
C	1.204199	5.250839	1.041470
C	-0.910432	5.794845	0.016409
C	1.369577	6.583027	1.392253
C	-0.738251	7.120256	0.381400
C	0.399473	7.519248	1.069724
H	0.912775	-3.087023	0.855441
H	0.401377	-2.087642	-2.028919
H	1.358716	0.530852	0.551716
H	2.543546	-0.486648	1.368948
H	0.826242	-0.794010	1.583171
H	2.752529	-1.639535	-2.210673
H	3.723018	-1.124829	-0.835376
H	2.624723	0.007951	-1.619763
H	2.298296	-3.819367	-1.834321
H	-3.452772	-0.996071	-0.277939
H	-0.890530	1.543590	-1.311595
H	-4.036067	0.526215	1.427295
H	-3.464700	2.506888	2.784431
H	-1.596857	3.966774	2.145471
H	1.954532	4.512635	1.292348
H	-1.793029	5.484480	-0.528577
H	2.260198	6.886241	1.926570
H	-1.496468	7.846050	0.119403
H	0.529594	8.555883	1.348816

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	1.717575
Cl2	C14	1.719117
O3	C13	1.348925
O3	C15	1.417877
O4	C13	1.198080
O5	C20	1.359041
O5	C23	1.369195
N6	C17	1.148249
C7	C9	1.517850
C7	C11	1.509976
C7	C8	1.503468
C7	C10	1.510016
C8	C9	1.509051
C8	C12	1.468224
C8	H29	1.083902
C9	H30	1.084718
C9	C13	1.476653
C10	H31	1.091840
C10	H32	1.091056
C10	H33	1.087214
C11	H36	1.090888
C11	H34	1.089376
C11	H35	1.091047
C12	C14	1.327505
C12	H37	1.083029
C15	C17	1.464621
C15	C16	1.512533
C15	H38	1.095316
C16	C18	1.386667
C16	C19	1.385825
C18	C20	1.387406
C18	H39	1.083164
C19	H40	1.082190
C19	C21	1.385712
C20	C22	1.390721
C21	C22	1.385134
C21	H41	1.081631
C22	H42	1.081786
C23	C25	1.388522
C23	C24	1.385414
C24	H43	1.082074
C24	C26	1.387488
C25	H44	1.082734
C25	C27	1.385489
C26	H45	1.081961
C26	C28	1.386231
C27	H46	1.081810
C27	C28	1.388308
C28	H47	1.081405

Total SCF energy

	Value	Units
Total Energy	-2050.66023445	Eh
Nuclear Repulsion	2714.19166129	Eh
Electronic Energy	-4764.85189574	Eh
One Electron Energy	-8203.54113587	Eh
Two Electron Energy	3438.68924013	Eh
Potential Energy	-4095.19892425	Eh
Kinetic Energy	2044.53868980	Eh
Virial Ratio	2.00299410
Dispersion correction	-0.024574173	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.79338	2.69768	0.90431
y	42.67976	-41.41670	1.26306
z	4.28104	-3.34879	0.93225
μ [Debye]			4.60493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66023445	Eh
Final Single Point Energy	-2050.68480862
Nuclear Repulsion	2714.19166129	Eh
Dispersion correction	-0.024574173	Eh

Report data

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