Cypermethrin_theta_CONF236_gas

Title:	Cypermethrin_theta_CONF236_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421616
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_theta_CONF236_gas
Cl	1.474707	-0.203819	2.197795
Cl	4.317157	-0.358961	1.719498
O	-1.617811	-1.256407	-0.061499
O	-1.865759	-2.957352	1.370702
O	-0.904999	3.633796	-0.087410
N	-4.558078	-2.249181	-1.323111
C	0.768828	-3.034252	-1.039142
C	1.148616	-1.717324	-0.444197
C	0.242680	-2.641318	0.330346
C	-0.149596	-3.052376	-2.237309
C	1.779284	-4.155686	-1.039833
C	2.509230	-1.432759	0.060336
C	-1.175401	-2.336397	0.615140
C	2.737092	-0.761540	1.180083
C	-2.944373	-0.827889	0.167662
C	-3.030741	0.653547	-0.140425
C	-3.852915	-1.623081	-0.667757
C	-1.899224	1.443109	0.018443
C	-4.239291	1.228331	-0.507812
C	-1.977122	2.809188	-0.220427
C	-4.307576	2.598390	-0.713772
C	-3.184004	3.394304	-0.580673
C	0.354689	3.119696	-0.248419
C	1.256744	3.245169	0.794272
C	0.730832	2.519358	-1.444060
C	2.549812	2.765283	0.639685
C	2.022624	2.038491	-1.583702
C	2.935697	2.157834	-0.544399
H	0.664389	-0.849481	-0.885470
H	0.693753	-3.184989	1.152788
H	-0.753154	-3.961325	-2.250663
H	0.440572	-3.034812	-3.155094
H	-0.826585	-2.201762	-2.269929
H	2.417755	-4.099427	-1.923733
H	1.275049	-5.122601	-1.058250
H	2.424959	-4.138581	-0.161298
H	3.365542	-1.735952	-0.530489
H	-3.223250	-1.004307	1.212752
H	-0.958980	1.004217	0.323373
H	-5.124042	0.620029	-0.644001
H	-5.247916	3.049082	-1.001274
H	-3.231038	4.460372	-0.758804
H	0.945398	3.713132	1.718786
H	0.021034	2.433514	-2.257329
H	3.253322	2.854564	1.456695
H	2.319394	1.574612	-2.515257
H	3.941702	1.777210	-0.655879

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	1.714761
Cl2	C14	1.717453
O3	C13	1.349053
O3	C15	1.412766
O4	C13	1.197102
O5	C23	1.370050
O5	C20	1.359088
N6	C17	1.148366
C7	C11	1.509515
C7	C8	1.494155
C7	C10	1.509780
C7	C9	1.518791
C8	H29	1.087359
C8	C12	1.478784
C8	C9	1.508112
C9	C13	1.478187
C9	H30	1.084184
C10	H33	1.087622
C10	H31	1.091169
C10	H32	1.091300
C11	H35	1.090650
C11	H34	1.091829
C11	H36	1.090419
C12	C14	1.325251
C12	H37	1.083638
C15	H38	1.095951
C15	C17	1.468232
C15	C16	1.515595
C16	C19	1.387783
C16	C18	1.388876
C18	H39	1.081512
C18	C20	1.388992
C19	H40	1.082295
C19	C21	1.387135
C20	C22	1.388777
C21	H41	1.081675
C21	C22	1.383332
C22	H42	1.081871
C23	C25	1.389765
C23	C24	1.384432
C24	C26	1.387881
C24	H43	1.081967
C25	C27	1.385446
C25	H44	1.082861
C26	H45	1.081852
C26	C28	1.385625
C27	H46	1.082151
C27	C28	1.388559
C28	H47	1.081364

Total SCF energy

	Value	Units
Total Energy	-2050.65607876	Eh
Nuclear Repulsion	2985.67113991	Eh
Electronic Energy	-5036.32721866	Eh
One Electron Energy	-8746.37544464	Eh
Two Electron Energy	3710.04822598	Eh
Potential Energy	-4095.19982630	Eh
Kinetic Energy	2044.54374754	Eh
Virial Ratio	2.00298958
Dispersion correction	-0.031384923	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.91815	6.35358	1.43543
y	-6.92281	7.56180	0.63899
z	-19.82080	19.39620	-0.42460
μ [Debye]			4.13701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65607876	Eh
Final Single Point Energy	-2050.68746368
Nuclear Repulsion	2985.67113991	Eh
Dispersion correction	-0.031384923	Eh

Report data

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