Cypermethrin_theta_CONF62_gas

Title:	Cypermethrin_theta_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457616
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_CONF62_gas
Cl	2.627531	-4.650883	1.837380
Cl	3.662193	-5.779058	-0.607546
O	-1.840578	-1.028577	-1.290915
O	-1.331752	-1.536804	0.827953
O	-1.037802	3.916306	-0.685227
N	-4.554888	-0.204208	-2.982534
C	1.543255	-1.052775	-0.479251
C	1.344884	-2.476276	-0.034618
C	0.302897	-1.817511	-0.903336
C	1.449177	0.032073	0.566133
C	2.538238	-0.735568	-1.570289
C	2.149579	-3.576236	-0.583815
C	-1.013240	-1.474464	-0.325606
C	2.732185	-4.534107	0.127104
C	-3.073629	-0.481765	-0.847831
C	-2.881935	0.847537	-0.154427
C	-3.891860	-0.331631	-2.053664
C	-2.045673	1.800301	-0.721638
C	-3.513607	1.099938	1.051576
C	-1.841890	3.005977	-0.070840
C	-3.316963	2.318082	1.685186
C	-2.482285	3.274742	1.134613
C	-0.136830	4.633777	0.049569
C	0.602013	4.062699	1.078946
C	0.061307	5.959202	-0.308685
C	1.540727	4.832682	1.748305
C	1.009055	6.714199	0.364449
C	1.749397	6.158260	1.397210
H	1.056485	-2.587609	1.004463
H	0.272342	-2.096792	-1.951178
H	1.101308	0.965864	0.119781
H	2.437194	0.217476	0.989808
H	0.779969	-0.220749	1.385348
H	2.540850	-1.469326	-2.375390
H	3.549573	-0.686115	-1.164050
H	2.311821	0.233456	-2.016938
H	2.291322	-3.621619	-1.656670
H	-3.587309	-1.176253	-0.174152
H	-1.545821	1.618040	-1.665209
H	-4.146600	0.347622	1.503552
H	-3.812943	2.521982	2.624488
H	-2.329494	4.221012	1.637233
H	0.451541	3.027365	1.357634
H	-0.521953	6.387404	-1.113264
H	2.117024	4.386532	2.548141
H	1.162294	7.747246	0.081697
H	2.484923	6.752144	1.922196

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	1.717450
Cl2	C14	1.718874
O3	C15	1.419768
O3	C13	1.347266
O4	C13	1.198347
O5	C20	1.361149
O5	C23	1.366177
N6	C17	1.148321
C7	C8	1.504462
C7	C11	1.510290
C7	C10	1.509494
C7	C9	1.517616
C8	C12	1.469375
C8	H29	1.084093
C8	C9	1.508105
C9	H30	1.084852
C9	C13	1.477725
C10	H33	1.087599
C10	H32	1.090895
C10	H31	1.091883
C11	H34	1.089310
C11	H35	1.090997
C11	H36	1.090765
C12	C14	1.327536
C12	H37	1.083129
C15	C16	1.511489
C15	H38	1.095456
C15	C17	1.464949
C16	C19	1.384615
C16	C18	1.388820
C18	C20	1.385179
C18	H39	1.083235
C19	C21	1.387085
C19	H40	1.082101
C20	C22	1.391207
C21	C22	1.383841
C21	H41	1.081600
C22	H42	1.082312
C23	C25	1.387211
C23	C24	1.389833
C24	H43	1.082694
C24	C26	1.386398
C25	H44	1.082080
C25	C27	1.386130
C26	C28	1.387072
C26	H45	1.082084
C27	H46	1.081951
C27	C28	1.387000
C28	H47	1.081345

Total SCF energy

	Value	Units
Total Energy	-2050.65951344	Eh
Nuclear Repulsion	2744.57701685	Eh
Electronic Energy	-4795.23653029	Eh
One Electron Energy	-8264.10038928	Eh
Two Electron Energy	3468.86385899	Eh
Potential Energy	-4095.18899489	Eh
Kinetic Energy	2044.52948145	Eh
Virial Ratio	2.00299826
Dispersion correction	-0.025265656	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.77513	3.78476	1.00962
y	38.38922	-37.39746	0.99175
z	1.17201	-0.27566	0.89634
μ [Debye]			4.25806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65951344	Eh
Final Single Point Energy	-2050.6847791
Nuclear Repulsion	2744.57701685	Eh
Dispersion correction	-0.025265656	Eh

Report data

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