Cypermethrin_theta_CONF5_gas

Title:	Cypermethrin_theta_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457605
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_CONF5_gas
Cl	3.578781	-1.191251	-2.092553
Cl	4.958304	-0.660324	0.389161
O	-2.194950	-1.292368	1.224746
O	-1.728687	-1.214197	-0.961206
O	-1.328709	3.639713	0.723889
N	-4.967611	-2.348265	-0.451711
C	0.548074	-3.210377	-0.106592
C	1.119792	-1.836552	-0.302999
C	-0.084868	-2.017797	0.588535
C	-0.133739	-3.872750	-1.277646
C	1.276786	-4.184436	0.787627
C	2.399968	-1.437044	0.305302
C	-1.386221	-1.471604	0.156169
C	3.499444	-1.147795	-0.376920
C	-3.476153	-0.744758	0.978316
C	-3.439872	0.674688	0.446630
C	-4.283635	-1.643187	0.143433
C	-2.405728	1.507155	0.845501
C	-4.447087	1.164485	-0.373329
C	-2.352796	2.812083	0.377119
C	-4.408396	2.484992	-0.792444
C	-3.357705	3.313459	-0.434824
C	-0.043982	3.190896	0.586407
C	0.893044	3.679753	1.484974
C	0.338570	2.318404	-0.426882
C	2.219938	3.295594	1.365477
C	1.668314	1.940748	-0.529311
C	2.614638	2.421252	0.364102
H	0.903914	-1.394522	-1.270035
H	0.088916	-1.965443	1.657830
H	-0.903208	-4.567362	-0.936402
H	0.600100	-4.446272	-1.845921
H	-0.600872	-3.165566	-1.957823
H	1.721550	-3.711747	1.662594
H	2.080106	-4.675938	0.236819
H	0.594174	-4.957778	1.142353
H	2.462521	-1.365183	1.384045
H	-3.948312	-0.737983	1.965499
H	-1.619795	1.147774	1.497943
H	-5.254231	0.523069	-0.701478
H	-5.194005	2.864535	-1.431599
H	-3.305256	4.335129	-0.786343
H	0.579505	4.360009	2.265880
H	-0.386001	1.935859	-1.134301
H	2.948201	3.679736	2.067632
H	1.965657	1.270808	-1.325317
H	3.648588	2.116506	0.278667

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	1.718016
Cl2	C14	1.718366
O3	C13	1.352045
O3	C15	1.414951
O4	C13	1.196691
O5	C23	1.367794
O5	C20	1.361608
N6	C17	1.148545
C7	C8	1.500944
C7	C11	1.509781
C7	C10	1.508302
C7	C9	1.518573
C8	C12	1.472578
C8	H29	1.084967
C8	C9	1.509599
C9	C13	1.476071
C9	H30	1.084589
C10	H31	1.091337
C10	H33	1.086721
C10	H32	1.091047
C11	H34	1.089411
C11	H36	1.090801
C11	H35	1.091003
C12	H37	1.082942
C12	C14	1.325873
C15	C17	1.468411
C15	H38	1.094308
C15	C16	1.516190
C16	C19	1.388062
C16	C18	1.386201
C18	C20	1.387451
C18	H39	1.082832
C19	H40	1.081932
C19	C21	1.385963
C20	C22	1.385811
C21	C22	1.384991
C21	H41	1.081551
C22	H42	1.081724
C23	C24	1.387235
C23	C25	1.390807
C24	C26	1.386544
C24	H43	1.082067
C25	C27	1.386122
C25	H44	1.082490
C26	C28	1.386728
C26	H45	1.082106
C27	C28	1.387300
C27	H46	1.082062
C28	H47	1.081306

Total SCF energy

	Value	Units
Total Energy	-2050.65775470	Eh
Nuclear Repulsion	2909.90887192	Eh
Electronic Energy	-4960.56662662	Eh
One Electron Energy	-8595.09615853	Eh
Two Electron Energy	3634.52953191	Eh
Potential Energy	-4095.20177253	Eh
Kinetic Energy	2044.54401782	Eh
Virial Ratio	2.00299027
Dispersion correction	-0.028997046	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.46057	15.10013	0.63956
y	-5.64001	5.73075	0.09075
z	4.98412	-3.88016	1.10396
μ [Debye]			3.25112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6577547	Eh
Final Single Point Energy	-2050.68675175
Nuclear Repulsion	2909.90887192	Eh
Dispersion correction	-0.028997046	Eh

Report data

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