Cypermethrin_beta_CONF139_gas

Title:	Cypermethrin_beta_CONF139_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457024
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_CONF139_gas
Cl	-2.857520	-1.608638	3.249115
Cl	-5.023879	-0.756056	1.546499
O	1.271054	-1.350053	-1.340235
O	1.450514	-2.497677	0.571024
O	1.473054	3.502642	0.606280
N	3.392872	-0.106696	-3.553271
C	-1.240779	-3.805688	-0.340827
C	-1.556762	-2.663754	0.577574
C	-0.635475	-2.443582	-0.611476
C	-0.401041	-4.935738	0.203219
C	-2.275115	-4.275739	-1.337426
C	-2.865446	-1.999226	0.584174
C	0.785422	-2.132008	-0.357666
C	-3.488556	-1.522490	1.654960
C	2.621648	-0.931350	-1.196570
C	2.784652	0.171948	-0.178714
C	3.034715	-0.474032	-2.525890
C	2.026006	1.330726	-0.301204
C	3.687191	0.021810	0.859784
C	2.190808	2.351189	0.624354
C	3.843296	1.050084	1.778451
C	3.105073	2.212397	1.664680
C	0.883541	3.935512	-0.550782
C	1.627792	4.158345	-1.701974
C	-0.475205	4.205590	-0.521918
C	0.995602	4.653798	-2.831116
C	-1.093604	4.711938	-1.655571
C	-0.363802	4.933190	-2.813253
H	-1.046144	-2.698636	1.533194
H	-1.060229	-1.910080	-1.454107
H	0.173107	-5.409632	-0.594948
H	-1.054619	-5.695732	0.634333
H	0.295300	-4.618440	0.974252
H	-3.005643	-4.925246	-0.852863
H	-1.796812	-4.848112	-2.133253
H	-2.819633	-3.460491	-1.812082
H	-3.376851	-1.872956	-0.361948
H	3.258663	-1.778222	-0.920733
H	1.316123	1.433237	-1.112964
H	4.257828	-0.891816	0.959623
H	4.546759	0.943096	2.592991
H	3.222819	3.017625	2.377699
H	2.690072	3.950137	-1.716962
H	-1.036310	4.028735	0.386216
H	1.573476	4.826282	-3.729190
H	-2.153289	4.928698	-1.631279
H	-0.849491	5.324576	-3.696763

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	1.716671
Cl2	C14	1.719419
O3	C13	1.346378
O3	C15	1.421287
O4	C13	1.199386
O5	C23	1.368830
O5	C20	1.356960
N6	C17	1.148357
C7	C8	1.499106
C7	C10	1.509357
C7	C11	1.511294
C7	C9	1.514918
C8	C12	1.467752
C8	H29	1.084047
C8	C9	1.520225
C9	H30	1.084005
C9	C13	1.476633
C10	H33	1.086306
C10	H31	1.091463
C10	H32	1.091153
C11	H35	1.090745
C11	H36	1.089233
C11	H34	1.091023
C12	H37	1.082879
C12	C14	1.327451
C15	C17	1.465215
C15	H38	1.095019
C15	C16	1.509923
C16	C19	1.384051
C16	C18	1.390437
C18	C20	1.387502
C18	H39	1.083234
C19	C21	1.387683
C19	H40	1.081807
C20	C22	1.391913
C21	C22	1.381625
C21	H41	1.081565
C22	H42	1.081967
C23	C24	1.388815
C23	C25	1.385628
C24	H43	1.082596
C24	C26	1.385677
C25	H44	1.082046
C25	C27	1.387074
C26	H45	1.081770
C26	C28	1.387933
C27	H46	1.081900
C27	C28	1.386287
C28	H47	1.081511

Total SCF energy

	Value	Units
Total Energy	-2050.66121399	Eh
Nuclear Repulsion	2763.62731487	Eh
Electronic Energy	-4814.28852886	Eh
One Electron Energy	-8302.73490428	Eh
Two Electron Energy	3488.44637543	Eh
Potential Energy	-4095.19442115	Eh
Kinetic Energy	2044.53320716	Eh
Virial Ratio	2.00299726
Dispersion correction	-0.023266956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.71729	-14.23792	-0.52063
y	-5.96996	5.44351	-0.52645
z	-16.33452	16.49131	0.15679
μ [Debye]			1.92370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66121399	Eh
Final Single Point Energy	-2050.68448094
Nuclear Repulsion	2763.62731487	Eh
Dispersion correction	-0.023266956	Eh

Report data

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