Cypermethrin_beta_CONF48_gas

Title:	Cypermethrin_beta_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457120
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_CONF48_gas
Cl	-4.005632	0.256601	-0.437931
Cl	-4.275528	-0.610008	-3.175444
O	1.918866	-1.994864	-0.121879
O	0.548134	-1.188414	1.456753
O	2.032725	3.486167	0.556799
N	5.127713	-2.794027	0.044639
C	-1.450255	-3.289653	0.276448
C	-1.747692	-1.922291	-0.263280
C	-0.337250	-2.475663	-0.351527
C	-1.517583	-3.488756	1.771132
C	-1.892929	-4.508542	-0.498628
C	-2.501272	-1.706467	-1.503846
C	0.715119	-1.814932	0.446003
C	-3.462194	-0.806707	-1.674801
C	3.022705	-1.308916	0.471936
C	3.160550	0.070782	-0.123341
C	4.195976	-2.146930	0.222585
C	2.561755	1.136477	0.535230
C	3.804823	0.266072	-1.338390
C	2.586733	2.400262	-0.040948
C	3.847400	1.537211	-1.887856
C	3.234100	2.603894	-1.252216
C	0.894391	3.356264	1.304530
C	-0.182772	2.586713	0.882493
C	0.828192	4.074742	2.488724
C	-1.324799	2.532608	1.665395
C	-0.326005	4.021482	3.255358
C	-1.403124	3.246606	2.852332
H	-1.876797	-1.160831	0.497729
H	-0.008442	-2.817385	-1.326427
H	-2.529662	-3.784782	2.051351
H	-1.264487	-2.594270	2.334110
H	-0.842310	-4.287051	2.084604
H	-2.946395	-4.718529	-0.307595
H	-1.317096	-5.381270	-0.187982
H	-1.766536	-4.404850	-1.575494
H	-2.257193	-2.316886	-2.364617
H	2.888341	-1.237580	1.555254
H	2.065225	0.977294	1.483615
H	4.280111	-0.560927	-1.850113
H	4.354947	1.698816	-2.829333
H	3.254648	3.595199	-1.685186
H	-0.136580	2.034430	-0.047251
H	1.675252	4.672736	2.798748
H	-2.160429	1.930442	1.334859
H	-0.376800	4.584296	4.178078
H	-2.298590	3.201185	3.457004

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	1.719243
Cl2	C14	1.718177
O3	C13	1.343083
O3	C15	1.428846
O4	C13	1.200843
O5	C20	1.357725
O5	C23	1.368130
N6	C17	1.148274
C7	C8	1.499818
C7	C10	1.509389
C7	C11	1.510759
C7	C9	1.515161
C8	H29	1.084262
C8	C12	1.467470
C8	C9	1.517681
C9	H30	1.084121
C9	C13	1.476516
C10	H31	1.091081
C10	H32	1.086787
C10	H33	1.091574
C11	H35	1.090751
C11	H36	1.089205
C11	H34	1.091045
C12	C14	1.327466
C12	H37	1.083103
C15	H38	1.093947
C15	C17	1.463218
C15	C16	1.508947
C16	C19	1.389090
C16	C18	1.388516
C18	H39	1.082273
C18	C20	1.389157
C19	H40	1.082445
C19	C21	1.385467
C20	C22	1.388424
C21	H41	1.081711
C21	C22	1.384914
C22	H42	1.081929
C23	C24	1.389462
C23	C25	1.386690
C24	H43	1.082393
C24	C26	1.385673
C25	H44	1.082230
C25	C27	1.386627
C26	H45	1.081728
C26	C28	1.387353
C27	H46	1.082013
C27	C28	1.386740
C28	H47	1.081458

Total SCF energy

	Value	Units
Total Energy	-2050.66161149	Eh
Nuclear Repulsion	2825.86144561	Eh
Electronic Energy	-4876.52305710	Eh
One Electron Energy	-8426.83029543	Eh
Two Electron Energy	3550.30723832	Eh
Potential Energy	-4095.19477481	Eh
Kinetic Energy	2044.53316332	Eh
Virial Ratio	2.00299748
Dispersion correction	-0.025260904	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.96816	-11.00776	-1.03960
y	-9.26860	9.15290	-0.11570
z	13.90811	-13.97225	-0.06414
μ [Debye]			2.66375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66161149	Eh
Final Single Point Energy	-2050.68687239
Nuclear Repulsion	2825.86144561	Eh
Dispersion correction	-0.025260904	Eh

Report data

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