Cyphenothrin_RR_CONF697_gas

Title:	Cyphenothrin_RR_CONF697_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458540
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF697_gas
O	-0.914753	1.207272	-0.161670
O	-0.974243	3.299938	0.620345
O	-1.745773	-3.802044	-0.651193
N	-2.206683	0.804891	2.936479
C	1.650661	3.661447	-1.059859
C	2.022291	3.331931	0.345044
C	1.029446	2.448486	-0.386256
C	0.832219	4.898519	-1.335537
C	2.629548	3.336978	-2.163617
C	3.367187	2.809874	0.696487
C	-0.366438	2.418853	0.077294
C	3.625505	1.738157	1.447457
C	2.570633	0.874576	2.070966
C	5.036276	1.314605	1.726485
C	-2.227615	0.992027	0.324749
C	-2.738624	-0.297303	-0.266536
C	-2.208921	0.906684	1.792258
C	-1.961982	-1.446334	-0.171368
C	-3.978750	-0.332290	-0.881222
C	-2.432517	-2.632346	-0.713611
C	-4.447366	-1.531249	-1.402930
C	-3.680690	-2.678114	-1.328706
C	-0.390662	-3.784982	-0.456785
C	0.453804	-3.154206	-1.361278
C	0.122556	-4.457162	0.640381
C	1.823237	-3.198707	-1.155315
C	1.496243	-4.502988	0.830115
C	2.349931	-3.871341	-0.061202
H	1.561845	3.976612	1.090683
H	1.406609	1.490705	-0.725442
H	0.228846	4.774653	-2.236807
H	0.165034	5.159020	-0.518303
H	1.500410	5.745159	-1.503132
H	3.205274	2.434747	-1.957937
H	2.105757	3.191432	-3.109725
H	3.337587	4.156516	-2.301825
H	4.208480	3.380078	0.311380
H	1.569570	1.291093	1.997653
H	2.557451	-0.119047	1.614184
H	2.782610	0.723137	3.131504
H	5.248729	1.343129	2.797828
H	5.206269	0.284384	1.403544
H	5.764223	1.949206	1.222623
H	-2.888233	1.819953	0.049188
H	-1.000495	-1.412148	0.325044
H	-4.579831	0.564868	-0.955443
H	-5.416118	-1.567703	-1.882472
H	-4.036982	-3.613043	-1.740469
H	0.044267	-2.636495	-2.219369
H	-0.551245	-4.942983	1.333712
H	2.482529	-2.710189	-1.860580
H	1.897663	-5.031368	1.684583
H	3.420093	-3.907971	0.091101

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C11	1.351178
O1	C15	1.416524
O2	C11	1.200268
O3	C20	1.357832
O3	C23	1.369091
N4	C17	1.148742
C5	C7	1.520172
C5	C9	1.510557
C5	C6	1.490115
C5	C8	1.508706
C6	C7	1.516910
C6	C10	1.484857
C6	H29	1.087935
C7	H30	1.083810
C7	C11	1.471139
C8	H32	1.086678
C8	H31	1.091645
C8	H33	1.091497
C9	H36	1.091816
C9	H34	1.089856
C9	H35	1.091174
C10	H37	1.086837
C10	C12	1.333890
C12	C14	1.499176
C12	C13	1.499097
C13	H39	1.093668
C13	H40	1.092066
C13	H38	1.086733
C14	H41	1.092578
C14	H42	1.092952
C14	H43	1.089267
C15	H44	1.094446
C15	C17	1.470107
C15	C16	1.507687
C16	C19	1.384549
C16	C18	1.390145
C18	C20	1.386382
C18	H45	1.082613
C19	H46	1.082451
C19	C21	1.388986
C20	C22	1.392254
C21	C22	1.381521
C21	H47	1.081559
C22	H48	1.081936
C23	C25	1.385277
C23	C24	1.388924
C24	H49	1.082620
C24	C26	1.385550
C25	H50	1.082006
C25	C27	1.387485
C26	H51	1.081996
C26	C28	1.388138
C27	C28	1.386437
C27	H52	1.081868
C28	H53	1.081566

Total SCF energy

	Value	Units
Total Energy	-1210.08160679	Eh
Nuclear Repulsion	2517.80087933	Eh
Electronic Energy	-3727.88248611	Eh
One Electron Energy	-6646.55821546	Eh
Two Electron Energy	2918.67572935	Eh
Potential Energy	-2414.85346132	Eh
Kinetic Energy	1204.77185453	Eh
Virial Ratio	2.00440727
Dispersion correction	-0.026156543	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.51382	-27.60382	0.91000
y	15.27699	-15.72927	-0.45228
z	-3.73263	2.17322	-1.55942
μ [Debye]			4.73104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08160679	Eh
Final Single Point Energy	-1210.10776333
Nuclear Repulsion	2517.80087933	Eh
Dispersion correction	-0.026156543	Eh

Report data

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