Cypermethrin_beta_CONF376_gas

Title:	Cypermethrin_beta_CONF376_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457112
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_CONF376_gas
Cl	-1.978935	-0.772176	1.064553
Cl	-4.774951	-1.360909	0.621388
O	1.358490	-1.978449	-0.823180
O	1.372144	-3.126379	1.103380
O	0.820060	3.337149	-1.041183
N	4.000789	-0.855628	-2.474028
C	-0.920620	-4.792527	-0.280102
C	-1.481083	-3.748306	0.621222
C	-0.456222	-3.353942	-0.423268
C	-0.010096	-5.843538	0.305052
C	-1.770415	-5.299792	-1.420898
C	-2.862853	-3.233550	0.509828
C	0.841979	-2.850654	0.060664
C	-3.167845	-1.957051	0.705990
C	2.460516	-1.184052	-0.391039
C	1.939030	0.118417	0.165347
C	3.316867	-1.001656	-1.563299
C	1.672108	1.191873	-0.672157
C	1.642718	0.199550	1.520720
C	1.096571	2.343530	-0.156744
C	1.057794	1.351880	2.022239
C	0.775377	2.425455	1.193412
C	0.957776	4.646874	-0.678635
C	2.022723	5.096621	0.092140
C	0.013946	5.539082	-1.165342
C	2.126135	6.448284	0.381695
C	0.137194	6.889366	-0.877429
C	1.187208	7.349931	-0.097426
H	-1.084309	-3.756922	1.633424
H	-0.836753	-2.833590	-1.294168
H	0.563330	-5.480818	1.154217
H	0.692971	-6.207135	-0.445914
H	-0.603298	-6.695634	0.641132
H	-2.423706	-6.107234	-1.084621
H	-1.140887	-5.696138	-2.218575
H	-2.398861	-4.521617	-1.854941
H	-3.671033	-3.921242	0.291184
H	3.041394	-1.713495	0.369770
H	1.907251	1.150882	-1.728873
H	1.851247	-0.634725	2.176722
H	0.812811	1.415256	3.073891
H	0.311287	3.316588	1.595297
H	2.769764	4.404080	0.458065
H	-0.804069	5.171962	-1.770923
H	2.955873	6.797370	0.981903
H	-0.598701	7.583256	-1.261526
H	1.276745	8.403124	0.131082

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	1.716392
Cl2	C14	1.716197
O3	C13	1.344881
O3	C15	1.425578
O4	C13	1.201814
O5	C20	1.358665
O5	C23	1.365938
N6	C17	1.148260
C7	C8	1.488926
C7	C10	1.508669
C7	C11	1.510260
C7	C9	1.518449
C8	C9	1.515527
C8	C12	1.478740
C8	H29	1.087224
C9	H30	1.083530
C9	C13	1.474047
C10	H33	1.091286
C10	H31	1.086952
C10	H32	1.091080
C11	H35	1.090726
C11	H36	1.090364
C11	H34	1.091711
C12	C14	1.327008
C12	H37	1.083458
C15	C17	1.463147
C15	C16	1.509284
C15	H38	1.093874
C16	C18	1.387432
C16	C19	1.389755
C18	C20	1.386797
C18	H39	1.083338
C19	H40	1.081590
C19	C21	1.386190
C20	C22	1.390251
C21	C22	1.385380
C21	H41	1.081668
C22	H42	1.082132
C23	C24	1.389417
C23	C25	1.386987
C24	C26	1.386192
C24	H43	1.082398
C25	C27	1.386128
C25	H44	1.081968
C26	H45	1.081932
C26	C28	1.387122
C27	H46	1.081922
C27	C28	1.386742
C28	H47	1.081410

Total SCF energy

	Value	Units
Total Energy	-2050.65955043	Eh
Nuclear Repulsion	2789.26817007	Eh
Electronic Energy	-4839.92772050	Eh
One Electron Energy	-8354.05108773	Eh
Two Electron Energy	3514.12336723	Eh
Potential Energy	-4095.19924677	Eh
Kinetic Energy	2044.53969634	Eh
Virial Ratio	2.00299327
Dispersion correction	-0.025305221	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.48537	-12.59071	-1.10535
y	-5.87540	5.67694	-0.19846
z	-1.93156	2.85089	0.91933
μ [Debye]			3.68897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65955043	Eh
Final Single Point Energy	-2050.68485565
Nuclear Repulsion	2789.26817007	Eh
Dispersion correction	-0.025305221	Eh

Report data

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