Cypermethrin_zeta_CONF324_gas

Title:	Cypermethrin_zeta_CONF324_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457976
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_zeta_CONF324_gas
Cl	-2.089071	3.129922	-2.467122
Cl	-3.999525	5.144113	-1.673070
O	0.307917	0.523504	-0.539964
O	1.780903	2.199745	-0.742271
O	1.638057	-4.016808	2.165322
N	-0.168539	-1.948287	-2.687935
C	-0.067424	3.620136	1.339315
C	-0.420914	4.075179	-0.036161
C	-0.357341	2.593681	0.255326
C	1.335409	3.842586	1.848462
C	-1.115911	3.716113	2.421782
C	-1.723919	4.708927	-0.335073
C	0.706518	1.797478	-0.384457
C	-2.499817	4.370137	-1.356023
C	1.233211	-0.382600	-1.135924
C	1.990894	-1.140518	-0.073790
C	0.438720	-1.259429	-1.998229
C	1.435481	-2.268036	0.517078
C	3.222509	-0.657210	0.348820
C	2.127223	-2.921872	1.528437
C	3.894170	-1.309542	1.371688
C	3.357009	-2.440624	1.960565
C	0.816616	-4.881970	1.492556
C	-0.383083	-5.233531	2.089285
C	1.192292	-5.432875	0.274178
C	-1.212730	-6.151354	1.461412
C	0.349303	-6.339495	-0.347488
C	-0.853993	-6.702093	0.240934
H	0.411786	4.448046	-0.628112
H	-1.305422	2.078016	0.352283
H	1.389244	4.808612	2.353220
H	2.080753	3.838521	1.057992
H	1.609793	3.076193	2.575005
H	-2.123296	3.530785	2.048523
H	-1.107124	4.708375	2.876928
H	-0.917211	2.990291	3.211173
H	-2.061350	5.518758	0.301328
H	1.937599	0.159973	-1.773085
H	0.474189	-2.642509	0.185507
H	3.648233	0.225009	-0.110150
H	4.853787	-0.939390	1.706654
H	3.882991	-2.959770	2.750858
H	-0.656801	-4.794523	3.039484
H	2.133333	-5.157615	-0.184365
H	-2.148812	-6.428234	1.927511
H	0.638399	-6.766513	-1.298368
H	-1.506708	-7.410794	-0.250033

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	1.715047
Cl2	C14	1.717173
O3	C13	1.343903
O3	C15	1.425609
O4	C13	1.201729
O5	C20	1.357863
O5	C23	1.369629
N6	C17	1.148470
C7	C8	1.491293
C7	C11	1.510057
C7	C9	1.520754
C7	C10	1.508859
C8	C12	1.479462
C8	H29	1.087578
C8	C9	1.511239
C9	H30	1.083591
C9	C13	1.474808
C10	H33	1.091105
C10	H31	1.091277
C10	H32	1.086461
C11	H36	1.090613
C11	H35	1.091705
C11	H34	1.090180
C12	C14	1.326324
C12	H37	1.083832
C15	C17	1.464109
C15	C16	1.508858
C15	H38	1.093857
C16	C19	1.388907
C16	C18	1.388850
C18	H39	1.083629
C18	C20	1.388832
C19	H40	1.081760
C19	C21	1.386696
C20	C22	1.389499
C21	C22	1.383714
C21	H41	1.081702
C22	H42	1.082004
C23	C25	1.388911
C23	C24	1.385265
C24	C26	1.387421
C24	H43	1.081909
C25	H44	1.082399
C25	C27	1.385301
C26	H45	1.081739
C26	C28	1.386208
C27	C28	1.387674
C27	H46	1.081709
C28	H47	1.081361

Total SCF energy

	Value	Units
Total Energy	-2050.66007625	Eh
Nuclear Repulsion	2735.80090328	Eh
Electronic Energy	-4786.46097952	Eh
One Electron Energy	-8247.27993758	Eh
Two Electron Energy	3460.81895805	Eh
Potential Energy	-4095.20227901	Eh
Kinetic Energy	2044.54220277	Eh
Virial Ratio	2.00299230
Dispersion correction	-0.024226310	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.23802	-17.75239	0.48563
y	-13.57275	14.13132	0.55857
z	24.89319	-23.43249	1.46070
μ [Debye]			4.16224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66007625	Eh
Final Single Point Energy	-2050.68430255
Nuclear Repulsion	2735.80090328	Eh
Dispersion correction	-0.024226310	Eh

Report data

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