Cypermethrin_beta_CONF78_gas

Title:	Cypermethrin_beta_CONF78_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457138
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_beta_CONF78_gas
Cl	-1.027749	-0.446038	-2.293830
Cl	-3.175422	-1.580036	-3.865039
O	1.471097	-1.976092	0.330432
O	0.050240	-0.889959	1.676293
O	1.281290	3.735382	0.384413
N	4.761195	-2.137854	0.011344
C	-1.936994	-3.214444	0.943491
C	-2.152017	-2.046799	0.044593
C	-0.753472	-2.607158	0.212734
C	-2.103845	-3.027988	2.431282
C	-2.348467	-4.584346	0.459099
C	-2.814452	-2.151868	-1.273142
C	0.252281	-1.733763	0.845448
C	-2.397322	-1.480064	-2.338887
C	2.482773	-1.019651	0.629336
C	2.257104	0.248044	-0.159131
C	3.750835	-1.661751	0.278899
C	1.919556	1.410048	0.515875
C	2.307671	0.223304	-1.547049
C	1.609431	2.557176	-0.204794
C	2.013830	1.377760	-2.254118
C	1.655724	2.541201	-1.592380
C	0.727009	3.752770	1.635385
C	-0.351274	2.943500	1.971672
C	1.249058	4.651948	2.552232
C	-0.897326	3.037757	3.241727
C	0.684040	4.744624	3.815416
C	-0.385817	3.935946	4.167525
H	-2.303307	-1.097382	0.552480
H	-0.374529	-3.194084	-0.615573
H	-1.463225	-3.718796	2.981272
H	-3.136150	-3.240580	2.713440
H	-1.868284	-2.019468	2.760582
H	-1.778775	-5.359064	0.973639
H	-2.189983	-4.716001	-0.611561
H	-3.406065	-4.761570	0.663721
H	-3.691613	-2.779163	-1.378991
H	2.504468	-0.797475	1.700925
H	1.874997	1.409056	1.596952
H	2.573937	-0.684310	-2.073399
H	2.052940	1.372045	-3.335013
H	1.413024	3.440242	-2.143191
H	-0.754946	2.237568	1.257192
H	2.088154	5.274672	2.271296
H	-1.731850	2.402242	3.505840
H	1.091087	5.448522	4.529169
H	-0.819260	4.004421	5.156001

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	1.716674
Cl2	C14	1.715976
O3	C15	1.423942
O3	C13	1.345168
O4	C13	1.201303
O5	C20	1.357575
O5	C23	1.368379
N6	C17	1.148515
C7	C10	1.508684
C7	C9	1.517737
C7	C11	1.510158
C7	C8	1.489177
C8	C12	1.478609
C8	H29	1.087304
C8	C9	1.515982
C9	H30	1.083592
C9	C13	1.474681
C10	H32	1.091083
C10	H31	1.090916
C10	H33	1.086757
C11	H36	1.091692
C11	H35	1.090304
C11	H34	1.090637
C12	C14	1.327076
C12	H37	1.083566
C15	C17	1.463926
C15	H38	1.094594
C15	C16	1.509853
C16	C19	1.389059
C16	C18	1.385578
C18	H39	1.081995
C18	C20	1.389764
C19	C21	1.385301
C19	H40	1.082453
C20	C22	1.388450
C21	C22	1.385544
C21	H41	1.081617
C22	H42	1.081929
C23	C24	1.389497
C23	C25	1.386241
C24	H43	1.082485
C24	C26	1.385676
C25	H44	1.082032
C25	C27	1.386891
C26	C28	1.387619
C26	H45	1.081696
C27	H46	1.081944
C27	C28	1.386555
C28	H47	1.081502

Total SCF energy

	Value	Units
Total Energy	-2050.65890725	Eh
Nuclear Repulsion	2888.08605844	Eh
Electronic Energy	-4938.74496569	Eh
One Electron Energy	-8551.62152575	Eh
Two Electron Energy	3612.87656007	Eh
Potential Energy	-4095.20499568	Eh
Kinetic Energy	2044.54608843	Eh
Virial Ratio	2.00298982
Dispersion correction	-0.027141412	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.95409	2.27185	-1.68224
y	-3.64469	3.51190	-0.13279
z	27.05027	-26.49995	0.55032
μ [Debye]			4.51154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65890725	Eh
Final Single Point Energy	-2050.68604866
Nuclear Repulsion	2888.08605844	Eh
Dispersion correction	-0.027141412	Eh

Report data

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