Cypermethrin_zeta_CONF131_gas

Title:	Cypermethrin_zeta_CONF131_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457902
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_CONF131_gas
Cl	-4.035680	3.687705	0.773571
Cl	-3.329883	5.962497	-0.852893
O	1.748073	1.013720	-0.148437
O	-0.106597	0.267125	0.866161
O	1.626191	-4.548873	-0.133252
N	4.705469	1.603299	1.216046
C	-1.437090	1.229597	-1.805135
C	-1.680853	2.238724	-0.721304
C	-0.270053	1.762250	-0.995878
C	-1.949149	-0.174635	-1.590695
C	-1.487011	1.660258	-3.251992
C	-2.027835	3.635105	-1.018388
C	0.416862	0.932052	0.014357
C	-3.000621	4.327247	-0.438093
C	2.562969	0.202123	0.695886
C	2.884468	-1.106714	0.016916
C	3.763000	0.992231	0.976741
C	2.099155	-2.216826	0.311450
C	3.898407	-1.187096	-0.925581
C	2.341464	-3.416559	-0.345146
C	4.128675	-2.391870	-1.572769
C	3.359551	-3.504660	-1.289429
C	0.659434	-4.568164	0.838857
C	1.011933	-4.811665	2.157543
C	-0.665590	-4.386532	0.477366
C	0.019180	-4.879161	3.122929
C	-1.650894	-4.460593	1.450786
C	-1.312128	-4.703935	2.773335
H	-2.122857	1.831154	0.180828
H	0.382277	2.446805	-1.526294
H	-2.955372	-0.259035	-2.003634
H	-1.995017	-0.456756	-0.542273
H	-1.317526	-0.899458	-2.107478
H	-0.944093	0.948923	-3.875789
H	-1.047801	2.641925	-3.424595
H	-2.518938	1.694627	-3.604266
H	-1.448197	4.158158	-1.768964
H	2.056749	0.015132	1.647383
H	1.301722	-2.133517	1.038576
H	4.514994	-0.326166	-1.148862
H	4.922457	-2.466381	-2.303784
H	3.539814	-4.447361	-1.789135
H	2.052092	-4.955156	2.420365
H	-0.919310	-4.199862	-0.557979
H	0.288519	-5.072709	4.152647
H	-2.687491	-4.326413	1.172120
H	-2.083394	-4.761090	3.529346

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	1.717117
Cl2	C14	1.718870
O3	C13	1.343612
O3	C15	1.426754
O4	C13	1.200711
O5	C23	1.371126
O5	C20	1.355968
N6	C17	1.148442
C7	C9	1.516770
C7	C11	1.510416
C7	C8	1.500816
C7	C10	1.509986
C8	C9	1.514191
C8	H29	1.084123
C8	C12	1.469195
C9	H30	1.084201
C9	C13	1.477043
C10	H32	1.086685
C10	H33	1.091504
C10	H31	1.090929
C11	H35	1.089205
C11	H36	1.090941
C11	H34	1.090816
C12	H37	1.083018
C12	C14	1.327447
C15	C16	1.509111
C15	C17	1.463976
C15	H38	1.093879
C16	C18	1.391336
C16	C19	1.386663
C18	H39	1.082383
C18	C20	1.388953
C19	H40	1.082236
C19	C21	1.386851
C20	C22	1.391378
C21	H41	1.081677
C21	C22	1.382076
C22	H42	1.082075
C23	C24	1.386536
C23	C25	1.385408
C24	H43	1.082403
C24	C26	1.386393
C25	C27	1.387031
C25	H44	1.082201
C26	H45	1.081815
C26	C28	1.387552
C27	C28	1.386764
C27	H46	1.081754
C28	H47	1.081513

Total SCF energy

	Value	Units
Total Energy	-2050.66191215	Eh
Nuclear Repulsion	2734.64843353	Eh
Electronic Energy	-4785.31034569	Eh
One Electron Energy	-8244.52219850	Eh
Two Electron Energy	3459.21185282	Eh
Potential Energy	-4095.19294295	Eh
Kinetic Energy	2044.53103080	Eh
Virial Ratio	2.00299867
Dispersion correction	-0.023786445	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.17966	-10.03763	-0.85797
y	-32.04507	30.89725	-1.14782
z	-9.72349	8.80777	-0.91572
μ [Debye]			4.32266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66191215	Eh
Final Single Point Energy	-2050.6856986
Nuclear Repulsion	2734.64843353	Eh
Dispersion correction	-0.023786445	Eh

Report data

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