Cypermethrin_CONF185_gas

Title:	Cypermethrin_CONF185_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456643
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_CONF185_gas
Cl	-1.949059	-0.016003	0.042870
Cl	-4.306692	-1.311405	-1.009332
O	2.006665	-2.023199	0.467484
O	2.292960	-2.304689	-1.730636
O	-0.173722	2.466190	0.733083
N	3.967776	-1.006919	2.930496
C	-0.112884	-4.220222	0.329888
C	-0.758782	-2.877100	0.227672
C	0.372827	-3.247273	-0.724653
C	0.699928	-4.536648	1.563264
C	-0.830454	-5.434192	-0.214397
C	-2.116839	-2.673188	-0.303280
C	1.645929	-2.499166	-0.741108
C	-2.706908	-1.488524	-0.407161
C	3.073979	-1.086619	0.476991
C	2.602151	0.275980	0.029450
C	3.562540	-1.055049	1.857021
C	1.461717	0.815920	0.602545
C	3.284933	0.963988	-0.961737
C	0.986103	2.043832	0.165986
C	2.815309	2.201038	-1.371934
C	1.666689	2.747676	-0.821910
C	-0.570974	3.768277	0.573120
C	-1.703507	4.027983	-0.181043
C	0.125513	4.796675	1.192183
C	-2.145211	5.336737	-0.313338
C	-0.321609	6.100443	1.046629
C	-1.455090	6.374913	0.293758
H	-0.470519	-2.176324	1.003152
H	0.070362	-3.494416	-1.735547
H	1.520698	-5.215076	1.325262
H	0.062931	-5.036734	2.294611
H	1.119085	-3.657908	2.044576
H	-1.569794	-5.799003	0.500786
H	-0.118729	-6.240603	-0.394504
H	-1.341136	-5.243591	-1.158112
H	-2.687168	-3.534428	-0.628152
H	3.894944	-1.424494	-0.163420
H	0.922843	0.290000	1.380748
H	4.164297	0.533132	-1.421638
H	3.338256	2.744598	-2.147029
H	1.304300	3.704611	-1.172280
H	-2.234899	3.210000	-0.650176
H	1.003453	4.576916	1.786414
H	-3.032268	5.543155	-0.897177
H	0.216579	6.904948	1.530047
H	-1.800794	7.394004	0.185630

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	1.716153
Cl2	C14	1.718514
O3	C15	1.420011
O3	C13	1.348099
O4	C13	1.198180
O5	C23	1.370703
O5	C20	1.358374
N6	C17	1.148426
C7	C11	1.511581
C7	C8	1.493857
C7	C9	1.514794
C7	C10	1.510631
C8	H29	1.084229
C8	C12	1.472348
C8	C9	1.524628
C9	C13	1.476727
C9	H30	1.083730
C10	H31	1.091134
C10	H33	1.086065
C10	H32	1.091201
C11	H34	1.091420
C11	H36	1.089827
C11	H35	1.090546
C12	C14	1.327555
C12	H37	1.082844
C15	C16	1.509831
C15	C17	1.464299
C15	H38	1.094655
C16	C18	1.385844
C16	C19	1.386361
C18	C20	1.387285
C18	H39	1.082856
C19	H40	1.081863
C19	C21	1.385316
C20	C22	1.390875
C21	C22	1.385881
C21	H41	1.081528
C22	H42	1.081577
C23	C25	1.387781
C23	C24	1.385222
C24	H43	1.082386
C24	C26	1.387603
C25	H44	1.082674
C25	C27	1.385971
C26	H45	1.081826
C26	C28	1.386594
C27	C28	1.388138
C27	H46	1.081928
C28	H47	1.081550

Total SCF energy

	Value	Units
Total Energy	-2050.65725320	Eh
Nuclear Repulsion	2865.91138334	Eh
Electronic Energy	-4916.56863654	Eh
One Electron Energy	-8507.27346599	Eh
Two Electron Energy	3590.70482945	Eh
Potential Energy	-4095.20037991	Eh
Kinetic Energy	2044.54312672	Eh
Virial Ratio	2.00299046
Dispersion correction	-0.026654187	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.87120	-12.57897	-0.70777
y	-5.70125	5.77313	0.07189
z	1.86873	-2.66011	-0.79138
μ [Debye]			2.70482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6572532	Eh
Final Single Point Energy	-2050.68390738
Nuclear Repulsion	2865.91138334	Eh
Dispersion correction	-0.026654187	Eh

Report data

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