Cypermethrin_theta_CONF87_gas

Title:	Cypermethrin_theta_CONF87_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457634
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_CONF87_gas
Cl	1.216362	-6.071868	-0.311557
Cl	3.787629	-5.634507	-1.544734
O	-0.628871	0.032698	-1.337915
O	-1.564354	-1.722293	-0.311087
O	-1.316554	3.859451	2.121250
N	-1.705767	2.345334	-3.446168
C	1.320106	-1.834796	0.979551
C	1.137745	-2.942814	-0.018127
C	0.821565	-1.519737	-0.417998
C	0.380375	-1.790690	2.159798
C	2.708593	-1.341990	1.310968
C	2.279301	-3.622018	-0.644281
C	-0.581719	-1.129453	-0.658974
C	2.400769	-4.933124	-0.810187
C	-1.918670	0.604181	-1.509372
C	-2.396661	1.283073	-0.248076
C	-1.781964	1.572494	-2.600259
C	-1.606162	2.272922	0.324898
C	-3.596758	0.910253	0.333202
C	-2.039918	2.906226	1.480217
C	-4.016488	1.547026	1.492825
C	-3.249922	2.545011	2.064937
C	-0.434374	4.643987	1.429038
C	-0.803783	5.312855	0.268645
C	0.836702	4.798289	1.960104
C	0.117716	6.133354	-0.362228
C	1.744925	5.632773	1.325616
C	1.392832	6.297631	0.161072
H	0.265634	-3.562750	0.155447
H	1.539477	-1.016778	-1.056445
H	0.234010	-0.764735	2.502343
H	0.810803	-2.357814	2.986615
H	-0.597041	-2.213696	1.942682
H	3.367476	-1.297072	0.444603
H	3.178607	-1.991879	2.050515
H	2.660208	-0.336780	1.731834
H	3.100369	-3.015510	-1.006130
H	-2.643022	-0.156138	-1.818910
H	-0.663520	2.548953	-0.132085
H	-4.195187	0.123372	-0.105941
H	-4.952197	1.263007	1.954933
H	-3.574840	3.047811	2.966129
H	-1.798994	5.195728	-0.141275
H	1.103978	4.274103	2.868257
H	-0.168231	6.650078	-1.268618
H	2.735537	5.756218	1.743144
H	2.105266	6.942321	-0.335256

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	1.717029
Cl2	C14	1.718976
O3	C13	1.346766
O3	C15	1.421116
O4	C13	1.199190
O5	C20	1.357504
O5	C23	1.368538
N6	C17	1.148325
C7	C9	1.516888
C7	C8	1.502105
C7	C10	1.509312
C7	C11	1.510163
C8	C9	1.511627
C8	H29	1.083986
C8	C12	1.468515
C9	H30	1.084426
C9	C13	1.476346
C10	H32	1.091111
C10	H31	1.091487
C10	H33	1.086929
C11	H34	1.089373
C11	H36	1.090833
C11	H35	1.090962
C12	C14	1.327132
C12	H37	1.083023
C15	C17	1.465044
C15	C16	1.510045
C15	H38	1.094799
C16	C19	1.384598
C16	C18	1.390320
C18	C20	1.387076
C18	H39	1.083328
C19	C21	1.387940
C19	H40	1.081733
C20	C22	1.391576
C21	H41	1.081555
C21	C22	1.382357
C22	H42	1.081909
C23	C24	1.389374
C23	C25	1.386173
C24	C26	1.385778
C24	H43	1.082681
C25	C27	1.387014
C25	H44	1.082104
C26	C28	1.388074
C26	H45	1.081810
C27	H46	1.082072
C27	C28	1.386423
C28	H47	1.081448

Total SCF energy

	Value	Units
Total Energy	-2050.66133512	Eh
Nuclear Repulsion	2726.53951917	Eh
Electronic Energy	-4777.20085429	Eh
One Electron Energy	-8228.34323326	Eh
Two Electron Energy	3451.14237898	Eh
Potential Energy	-4095.19567250	Eh
Kinetic Energy	2044.53433738	Eh
Virial Ratio	2.00299677
Dispersion correction	-0.023840334	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.87616	5.25919	0.38303
y	33.65740	-33.33259	0.32480
z	16.80630	-15.59811	1.20819
μ [Debye]			3.32570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66133512	Eh
Final Single Point Energy	-2050.68517546
Nuclear Repulsion	2726.53951917	Eh
Dispersion correction	-0.023840334	Eh

Report data

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