Cypermethrin_CONF394_gas

Title:	Cypermethrin_CONF394_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456704
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_CONF394_gas
Cl	-0.415549	-4.208081	2.914791
Cl	-2.332457	-6.361718	2.775509
O	0.240253	-0.753055	0.716891
O	1.652830	-2.187832	-0.268428
O	-0.258904	4.408407	-0.841999
N	0.968906	1.154892	3.331022
C	-0.996502	-3.471439	-1.332669
C	-0.471278	-4.249408	-0.174495
C	-0.656592	-2.756292	-0.033266
C	-0.129729	-3.312483	-2.557495
C	-2.471326	-3.548024	-1.648148
C	-1.326039	-5.181371	0.593877
C	0.543777	-1.909553	0.101521
C	-1.354078	-5.240504	1.918352
C	1.305525	0.169046	0.935226
C	1.321156	1.235576	-0.132300
C	1.103272	0.719409	2.277014
C	0.544407	2.378374	-0.008429
C	2.106297	1.043940	-1.263086
C	0.553349	3.333464	-1.015309
C	2.101991	2.001530	-2.264445
C	1.330784	3.147088	-2.152300
C	0.084301	5.621726	-1.370802
C	1.343948	6.173867	-1.172795
C	-0.891437	6.318651	-2.066362
C	1.620856	7.430904	-1.686236
C	-0.604119	7.580411	-2.565170
C	0.652144	8.138595	-2.383938
H	0.567897	-4.558350	-0.260572
H	-1.510305	-2.422266	0.544574
H	-0.356541	-2.379762	-3.076792
H	-0.327234	-4.131670	-3.251060
H	0.932901	-3.319973	-2.329713
H	-2.794974	-2.650763	-2.177272
H	-3.087859	-3.644335	-0.754052
H	-2.682265	-4.404374	-2.291772
H	-1.943178	-5.885431	0.047775
H	2.264464	-0.357312	0.936897
H	-0.064471	2.549931	0.871006
H	2.712292	0.153270	-1.361246
H	2.709375	1.857623	-3.147836
H	1.337483	3.886802	-2.942089
H	2.098510	5.631924	-0.617003
H	-1.868668	5.875142	-2.204420
H	2.600832	7.862148	-1.530678
H	-1.367690	8.125549	-3.103916
H	0.874279	9.120772	-2.778282

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	1.714533
Cl2	C14	1.717284
O3	C13	1.344728
O3	C15	1.425744
O4	C13	1.201790
O5	C23	1.367320
O5	C20	1.358416
N6	C17	1.148317
C7	C10	1.508894
C7	C8	1.490793
C7	C11	1.510132
C7	C9	1.521651
C8	C12	1.479719
C8	C9	1.511186
C8	H29	1.087538
C9	H30	1.083650
C9	C13	1.475134
C10	H31	1.091367
C10	H32	1.091379
C10	H33	1.086795
C11	H35	1.090319
C11	H36	1.091825
C11	H34	1.090778
C12	C14	1.326091
C12	H37	1.083877
C15	C16	1.509087
C15	C17	1.464309
C15	H38	1.093901
C16	C19	1.389909
C16	C18	1.387325
C18	C20	1.387834
C18	H39	1.083314
C19	H40	1.081739
C19	C21	1.385539
C20	C22	1.389924
C21	H41	1.081667
C21	C22	1.385511
C22	H42	1.082122
C23	C25	1.386208
C23	C24	1.389524
C24	C26	1.385800
C24	H43	1.082576
C25	C27	1.386867
C25	H44	1.082008
C26	H45	1.081907
C26	C28	1.387810
C27	H46	1.081880
C27	C28	1.386583
C28	H47	1.081445

Total SCF energy

	Value	Units
Total Energy	-2050.66018309	Eh
Nuclear Repulsion	2679.25334750	Eh
Electronic Energy	-4729.91353060	Eh
One Electron Energy	-8133.99244241	Eh
Two Electron Energy	3404.07891181	Eh
Potential Energy	-4095.19022393	Eh
Kinetic Energy	2044.53004083	Eh
Virial Ratio	2.00299831
Dispersion correction	-0.023617136	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.40628	-3.57659	-0.17031
y	25.40533	-25.34662	0.05871
z	-35.09449	32.81033	-2.28415
μ [Debye]			5.82389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66018309	Eh
Final Single Point Energy	-2050.68380023
Nuclear Repulsion	2679.2533475	Eh
Dispersion correction	-0.023617136	Eh

Report data

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