Cypermethrin_zeta_CONF327_gas

Title:	Cypermethrin_zeta_CONF327_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457979
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_CONF327_gas
Cl	-2.004588	2.531874	-2.483912
Cl	-4.511397	3.795489	-1.804827
O	0.933482	0.632577	-0.190675
O	1.745132	2.687538	-0.584901
O	1.623418	-4.030299	1.957393
N	1.262102	-0.995453	-3.083983
C	-0.491872	3.490169	1.491626
C	-0.907241	3.806125	0.095470
C	-0.409726	2.416890	0.417405
C	0.758892	4.128904	2.041310
C	-1.560696	3.265406	2.534454
C	-2.323592	4.012930	-0.278489
C	0.870248	1.979100	-0.170192
C	-2.872430	3.512945	-1.377834
C	2.056506	0.023807	-0.808869
C	2.629661	-1.041402	0.090866
C	1.604368	-0.546709	-2.083403
C	1.805951	-2.045525	0.588456
C	3.977766	-1.010377	0.407801
C	2.350827	-3.030080	1.399806
C	4.509094	-1.996416	1.228249
C	3.705618	-3.005892	1.720569
C	0.453001	-4.451206	1.386178
C	-0.653051	-4.578673	2.212166
C	0.380600	-4.804049	0.044678
C	-1.841015	-5.069612	1.691294
C	-0.816483	-5.280898	-0.465551
C	-1.929669	-5.417230	0.352024
H	-0.198709	4.404665	-0.471923
H	-1.157850	1.636394	0.491456
H	1.217236	3.493160	2.800679
H	0.506214	5.078325	2.516054
H	1.503619	4.329699	1.275419
H	-1.873148	4.213803	2.975929
H	-1.181061	2.636501	3.340660
H	-2.447664	2.779707	2.126822
H	-2.945857	4.631974	0.357208
H	2.822764	0.771548	-1.032031
H	0.751521	-2.056900	0.341686
H	4.612408	-0.223802	0.020271
H	5.560643	-1.979810	1.480669
H	4.113089	-3.781358	2.355524
H	-0.575322	-4.302807	3.255637
H	1.247756	-4.710095	-0.596880
H	-2.702448	-5.173731	2.337851
H	-0.874478	-5.552039	-1.511228
H	-2.858775	-5.794571	-0.052917

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	1.714368
Cl2	C14	1.717081
O3	C13	1.348163
O3	C15	1.419136
O4	C13	1.199704
O5	C23	1.368695
O5	C20	1.356637
N6	C17	1.148772
C7	C11	1.510097
C7	C8	1.490507
C7	C9	1.520732
C7	C10	1.508160
C8	C12	1.479413
C8	H29	1.087291
C8	C9	1.510343
C9	H30	1.083673
C9	C13	1.474878
C10	H31	1.091279
C10	H32	1.091159
C10	H33	1.086980
C11	H35	1.090694
C11	H34	1.091780
C11	H36	1.090312
C12	H37	1.083762
C12	C14	1.326562
C15	H38	1.093649
C15	C17	1.467772
C15	C16	1.507548
C16	C18	1.390812
C16	C19	1.385207
C18	H39	1.082981
C18	C20	1.387273
C19	C21	1.388423
C19	H40	1.082428
C20	C22	1.392456
C21	C22	1.380940
C21	H41	1.081548
C22	H42	1.081919
C23	C24	1.386310
C23	C25	1.389015
C24	H43	1.082116
C24	C26	1.386934
C25	C27	1.385903
C25	H44	1.082767
C26	H45	1.082101
C26	C28	1.386485
C27	H46	1.081814
C27	C28	1.387875
C28	H47	1.081481

Total SCF energy

	Value	Units
Total Energy	-2050.65968802	Eh
Nuclear Repulsion	2749.59088410	Eh
Electronic Energy	-4800.25057212	Eh
One Electron Energy	-8274.78957062	Eh
Two Electron Energy	3474.53899849	Eh
Potential Energy	-4095.19498259	Eh
Kinetic Energy	2044.53529456	Eh
Virial Ratio	2.00299549
Dispersion correction	-0.023632066	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.11384	-14.10997	0.00387
y	-8.55414	8.78175	0.22761
z	26.54552	-24.65978	1.88575
μ [Debye]			4.82799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65968802	Eh
Final Single Point Energy	-2050.68332009
Nuclear Repulsion	2749.5908841	Eh
Dispersion correction	-0.023632066	Eh

Report data

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