Cypermethrin_theta_CONF122_gas

Title:	Cypermethrin_theta_CONF122_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457513
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_CONF122_gas
Cl	3.648721	-4.127704	-2.757817
Cl	3.453515	-6.499464	-1.126033
O	-0.381730	-0.853498	1.275295
O	0.879638	-0.299094	-0.488863
O	-1.897449	4.607977	-0.650158
N	-1.216787	0.592756	4.131084
C	-0.377665	-3.039096	-1.496072
C	1.090043	-3.181609	-1.207373
C	0.183289	-2.571137	-0.166622
C	-0.799299	-2.036673	-2.543018
C	-1.269076	-4.256426	-1.443418
C	1.707762	-4.486556	-0.930403
C	0.297491	-1.132870	0.144260
C	2.790995	-4.965890	-1.529053
C	-0.468055	0.514350	1.628603
C	-1.463156	1.270492	0.776426
C	-0.886515	0.536994	3.032738
C	-1.195694	2.589636	0.452665
C	-2.639877	0.664495	0.354843
C	-2.120148	3.317280	-0.287231
C	-3.538965	1.392077	-0.407963
C	-3.291600	2.718129	-0.725842
C	-1.322819	5.466966	0.246305
C	-0.370781	6.352015	-0.235886
C	-1.706321	5.497772	1.581550
C	0.197614	7.277749	0.626125
C	-1.121481	6.420837	2.433656
C	-0.169090	7.313285	1.962947
H	1.721314	-2.469728	-1.727117
H	-0.081370	-3.190034	0.683817
H	-0.856519	-2.527935	-3.515206
H	-0.111384	-1.200395	-2.636321
H	-1.788346	-1.632521	-2.318949
H	-1.214604	-4.810256	-2.381858
H	-2.307576	-3.958525	-1.291035
H	-1.007899	-4.944514	-0.640463
H	1.256936	-5.117069	-0.173540
H	0.513392	0.996661	1.559236
H	-0.268619	3.051611	0.770515
H	-2.857492	-0.362179	0.617457
H	-4.455806	0.927604	-0.745292
H	-3.998421	3.292277	-1.309901
H	-0.085823	6.314591	-1.279010
H	-2.456162	4.812611	1.956019
H	0.938386	7.969745	0.248080
H	-1.420377	6.443210	3.473221
H	0.281202	8.032653	2.633184

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	1.717006
Cl2	C14	1.718490
O3	C13	1.348566
O3	C15	1.415375
O4	C13	1.197882
O5	C23	1.368104
O5	C20	1.359121
N6	C17	1.148283
C7	C10	1.509544
C7	C8	1.502606
C7	C9	1.516935
C7	C11	1.509728
C8	C9	1.509318
C8	C12	1.470094
C8	H29	1.084164
C9	C13	1.475907
C9	H30	1.084585
C10	H32	1.086873
C10	H31	1.090762
C10	H33	1.091677
C11	H34	1.091038
C11	H35	1.091076
C11	H36	1.089227
C12	H37	1.083343
C12	C14	1.327229
C15	H38	1.095753
C15	C16	1.512674
C15	C17	1.465338
C16	C18	1.384376
C16	C19	1.389114
C18	C20	1.389794
C18	H39	1.083475
C19	H40	1.081842
C19	C21	1.385499
C20	C22	1.386961
C21	C22	1.385875
C21	H41	1.081722
C22	H42	1.081835
C23	C25	1.389569
C23	C24	1.386433
C24	C26	1.386766
C24	H43	1.081993
C25	H44	1.082559
C25	C27	1.385703
C26	H45	1.081906
C26	C28	1.386661
C27	H46	1.081913
C27	C28	1.387472
C28	H47	1.081421

Total SCF energy

	Value	Units
Total Energy	-2050.66020684	Eh
Nuclear Repulsion	2677.84325513	Eh
Electronic Energy	-4728.50346197	Eh
One Electron Energy	-8130.82104468	Eh
Two Electron Energy	3402.31758272	Eh
Potential Energy	-4095.20180215	Eh
Kinetic Energy	2044.54159531	Eh
Virial Ratio	2.00299266
Dispersion correction	-0.023791286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.49379	25.82533	-0.66846
y	24.98030	-24.98630	-0.00600
z	1.59951	-2.44234	-0.84283
μ [Debye]			2.73435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66020684	Eh
Final Single Point Energy	-2050.68399812
Nuclear Repulsion	2677.84325513	Eh
Dispersion correction	-0.023791286	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License