Cyphenothrin_RR_CONF50_gas

Title:	Cyphenothrin_RR_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420687
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF50_gas
O	-1.268409	1.412502	0.643284
O	-0.112478	1.789016	-1.244849
O	-1.609639	-3.580131	0.077833
N	-4.195513	2.987047	0.824011
C	2.217647	0.799481	0.648519
C	2.334594	2.267165	0.370878
C	1.017687	1.711863	0.863718
C	2.244590	-0.160847	-0.515125
C	2.844339	0.225529	1.896404
C	3.102448	3.184794	1.235198
C	-0.134760	1.663148	-0.051881
C	4.028017	4.061722	0.839778
C	4.468806	4.256692	-0.579413
C	4.720292	4.947045	1.832692
C	-2.470229	1.247677	-0.085587
C	-2.968181	-0.180800	0.016292
C	-3.433354	2.219106	0.438280
C	-2.037718	-1.212150	0.011598
C	-4.325349	-0.468917	0.045723
C	-2.472328	-2.529658	0.029533
C	-4.745126	-1.790756	0.071816
C	-3.828422	-2.825988	0.058472
C	-0.409244	-3.528608	-0.570971
C	-0.289220	-3.051742	-1.870933
C	0.694698	-4.039511	0.096149
C	0.947105	-3.091343	-2.496489
C	1.922656	-4.084471	-0.546520
C	2.055970	-3.608022	-1.841973
H	2.325901	2.514710	-0.684853
H	0.758671	1.893943	1.900967
H	3.272690	-0.473600	-0.705595
H	1.670499	-1.064372	-0.297612
H	1.857970	0.270656	-1.435232
H	3.907754	0.041830	1.734366
H	2.754049	0.880580	2.761535
H	2.376344	-0.726134	2.153047
H	2.878868	3.139891	2.297097
H	3.948071	3.621166	-1.291813
H	4.322505	5.293950	-0.890403
H	5.537705	4.051256	-0.677878
H	5.802371	4.795957	1.807405
H	4.548417	6.001668	1.603504
H	4.380373	4.767708	2.851878
H	-2.300629	1.490865	-1.140729
H	-0.975937	-1.004606	0.004348
H	-5.059462	0.325858	0.059973
H	-5.802818	-2.014738	0.101661
H	-4.150854	-3.858399	0.078976
H	-1.151374	-2.658578	-2.394194
H	0.581752	-4.410510	1.106358
H	1.039354	-2.718818	-3.508037
H	2.780139	-4.490033	-0.026040
H	3.016062	-3.638161	-2.338763

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	1.353232
O1	C15	1.415200
O2	C11	1.199797
O3	C23	1.365485
O3	C20	1.360169
N4	C17	1.148655
C5	C6	1.498285
C5	C9	1.509762
C5	C8	1.508981
C5	C7	1.522713
C6	C10	1.476039
C6	H29	1.084399
C6	C7	1.511786
C7	H30	1.084494
C7	C11	1.472694
C8	H32	1.092360
C8	H31	1.091367
C8	H33	1.087321
C9	H34	1.091262
C9	H36	1.091122
C9	H35	1.088897
C10	H37	1.086109
C10	C12	1.334930
C12	C13	1.498803
C12	C14	1.499640
C13	H39	1.092714
C13	H40	1.092906
C13	H38	1.087461
C14	H42	1.092839
C14	H41	1.092869
C14	H43	1.089241
C15	H44	1.096006
C15	C16	1.516206
C15	C17	1.464828
C16	C19	1.387726
C16	C18	1.389052
C18	H45	1.081899
C18	C20	1.387456
C19	H46	1.082032
C19	C21	1.387138
C20	C22	1.388395
C21	C22	1.382834
C21	H47	1.081560
C22	H48	1.081783
C23	C24	1.389859
C23	C25	1.387357
C24	C26	1.386141
C24	H49	1.082446
C25	H50	1.082090
C25	C27	1.386696
C26	H51	1.081903
C26	C28	1.387418
C27	C28	1.386714
C27	H52	1.081969
C28	H53	1.081427

Total SCF energy

	Value	Units
Total Energy	-1210.08322712	Eh
Nuclear Repulsion	2522.38184807	Eh
Electronic Energy	-3732.46507519	Eh
One Electron Energy	-6655.38532866	Eh
Two Electron Energy	2922.92025347	Eh
Potential Energy	-2414.83950887	Eh
Kinetic Energy	1204.75628175	Eh
Virial Ratio	2.00442160
Dispersion correction	-0.027698443	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.01405	-34.50570	1.50835
y	11.29885	-12.32099	-1.02214
z	2.56334	-2.76430	-0.20097
μ [Debye]			4.65938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08322712	Eh
Final Single Point Energy	-1210.11092556
Nuclear Repulsion	2522.38184807	Eh
Dispersion correction	-0.027698443	Eh

Report data

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