Cypermethrin_theta_CONF316_gas

Title:	Cypermethrin_theta_CONF316_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421599
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_theta_CONF316_gas
Cl	1.234988	-4.191835	1.542486
Cl	2.219769	-6.636039	0.366895
O	-0.931265	-1.014223	0.185975
O	1.123944	-0.192877	-0.142192
O	-0.891874	4.722902	-0.868582
N	-3.186439	-0.523114	2.553941
C	1.230409	-2.363499	-2.404284
C	1.916424	-2.874737	-1.181916
C	0.516605	-2.320039	-1.062953
C	1.738190	-1.100567	-3.055458
C	0.672020	-3.361247	-3.391261
C	2.158331	-4.318934	-0.969652
C	0.316589	-1.063851	-0.315886
C	1.904769	-4.960420	0.163311
C	-1.277664	0.160714	0.905606
C	-1.730391	1.265530	-0.017939
C	-2.351496	-0.235620	1.819631
C	-1.085078	2.490852	0.016027
C	-2.778268	1.042637	-0.903550
C	-1.504413	3.509962	-0.832174
C	-3.172423	2.058485	-1.756904
C	-2.546296	3.294996	-1.721952
C	-0.420442	5.273204	0.292159
C	-1.227002	5.389667	1.417481
C	0.875717	5.763652	0.296696
C	-0.722513	6.005353	2.551757
C	1.365190	6.385180	1.436091
C	0.571980	6.505820	2.567027
H	2.687658	-2.222532	-0.778519
H	-0.282426	-3.042468	-0.944192
H	2.486509	-1.355504	-3.807837
H	2.196458	-0.411916	-2.350771
H	0.928418	-0.572792	-3.561679
H	0.293475	-4.262994	-2.909358
H	1.439101	-3.663446	-4.106878
H	-0.149179	-2.918892	-3.956636
H	2.597266	-4.891440	-1.778577
H	-0.433293	0.506233	1.510526
H	-0.252103	2.647956	0.690103
H	-3.285728	0.086794	-0.925045
H	-3.987353	1.894541	-2.448993
H	-2.857821	4.094902	-2.380552
H	-2.241128	5.010296	1.406181
H	1.488979	5.661797	-0.588988
H	-1.351119	6.099849	3.427445
H	2.376075	6.771011	1.438650
H	0.957935	6.988939	3.454342

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	1.715067
Cl2	C14	1.717082
O3	C15	1.420682
O3	C13	1.345908
O4	C13	1.200245
O5	C23	1.368357
O5	C20	1.359321
N6	C17	1.148475
C7	C9	1.520057
C7	C11	1.510438
C7	C8	1.492034
C7	C10	1.508929
C8	C9	1.510409
C8	C12	1.479622
C8	H29	1.087613
C9	C13	1.475169
C9	H30	1.083724
C10	H31	1.091352
C10	H32	1.086662
C10	H33	1.091117
C11	H34	1.090263
C11	H35	1.091717
C11	H36	1.090731
C12	C14	1.326425
C12	H37	1.083876
C15	C16	1.509475
C15	H38	1.094657
C15	C17	1.464799
C16	C19	1.389976
C16	C18	1.385279
C18	C20	1.390637
C18	H39	1.083009
C19	C21	1.384023
C19	H40	1.082411
C20	C22	1.386880
C21	C22	1.386440
C21	H41	1.081654
C22	H42	1.081966
C23	C24	1.389407
C23	C25	1.385853
C24	C26	1.385699
C24	H43	1.082821
C25	C27	1.387120
C25	H44	1.082082
C26	H45	1.082083
C26	C28	1.387953
C27	H46	1.082017
C27	C28	1.386633
C28	H47	1.081524

Total SCF energy

	Value	Units
Total Energy	-2050.65957466	Eh
Nuclear Repulsion	2730.80845963	Eh
Electronic Energy	-4781.46803430	Eh
One Electron Energy	-8237.10934349	Eh
Two Electron Energy	3455.64130919	Eh
Potential Energy	-4095.19845900	Eh
Kinetic Energy	2044.53888433	Eh
Virial Ratio	2.00299368
Dispersion correction	-0.024071814	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.31085	3.04548	0.73463
y	29.97109	-29.54298	0.42811
z	-19.93593	18.48029	-1.45564
μ [Debye]			4.28489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65957466	Eh
Final Single Point Energy	-2050.68364648
Nuclear Repulsion	2730.80845963	Eh
Dispersion correction	-0.024071814	Eh

Report data

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