Cyphenothrin_RR_CONF603_gas

Title:	Cyphenothrin_RR_CONF603_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458520
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_CONF603_gas
O	-0.888284	1.752365	1.242726
O	-0.147376	1.840228	-0.867472
O	-0.967426	-3.024472	-1.776472
N	-3.901152	1.275096	2.532383
C	2.559092	2.533908	0.592753
C	1.960568	3.765310	0.004424
C	1.105455	2.881915	0.887301
C	2.905592	1.377384	-0.312579
C	3.497371	2.673027	1.768005
C	2.358943	5.120861	0.464894
C	-0.003599	2.117566	0.292832
C	1.531540	6.142476	0.689279
C	0.046597	6.060873	0.509014
C	2.044256	7.473030	1.150739
C	-1.959523	0.918619	0.820028
C	-1.535086	-0.528565	0.762872
C	-3.035641	1.123553	1.792764
C	-1.440204	-1.159400	-0.463899
C	-1.203331	-1.207263	1.932034
C	-1.024495	-2.485916	-0.531570
C	-0.785508	-2.521794	1.851733
C	-0.693626	-3.173023	0.628119
C	-0.602393	-4.338014	-1.917523
C	-1.576498	-5.323928	-1.895822
C	0.731696	-4.659148	-2.113070
C	-1.206087	-6.648140	-2.076524
C	1.091163	-5.986828	-2.291720
C	0.126127	-6.983111	-2.270996
H	1.719832	3.683815	-1.053344
H	0.916467	3.239494	1.892934
H	2.253741	1.305234	-1.179568
H	3.928236	1.494808	-0.676059
H	2.854705	0.429706	0.226666
H	4.518097	2.853740	1.424365
H	3.220829	3.494947	2.427977
H	3.506768	1.757604	2.361597
H	3.424171	5.283344	0.604705
H	-0.304456	6.867372	-0.138678
H	-0.280659	5.121074	0.071127
H	-0.469189	6.185658	1.464724
H	3.124800	7.471948	1.288240
H	1.796249	8.259767	0.434325
H	1.584570	7.760778	2.099559
H	-2.332444	1.235344	-0.158990
H	-1.675832	-0.630128	-1.378228
H	-1.280128	-0.717751	2.894364
H	-0.529023	-3.060841	2.753889
H	-0.369728	-4.204234	0.592059
H	-2.613570	-5.052533	-1.746655
H	1.476256	-3.873854	-2.132089
H	-1.963582	-7.420508	-2.065122
H	2.130877	-6.241911	-2.447707
H	0.410595	-8.017164	-2.411193

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	C15	1.421745
O1	C11	1.348458
O2	C11	1.201621
O3	C20	1.357601
O3	C23	1.370597
N4	C17	1.148526
C5	C9	1.510278
C5	C8	1.509051
C5	C7	1.523459
C5	C6	1.490206
C6	C7	1.513630
C6	C10	1.486019
C6	H29	1.087873
C7	H30	1.083917
C7	C11	1.472285
C8	H31	1.087099
C8	H33	1.091544
C8	H32	1.091653
C9	H34	1.092075
C9	H36	1.091072
C9	H35	1.089766
C10	H37	1.086581
C10	C12	1.333657
C12	C13	1.498069
C12	C14	1.498732
C13	H39	1.087228
C13	H38	1.092330
C13	H40	1.093155
C14	H41	1.089258
C14	H43	1.092872
C14	H42	1.092571
C15	C16	1.509223
C15	C17	1.465006
C15	H44	1.094468
C16	C19	1.391989
C16	C18	1.382723
C18	C20	1.391775
C18	H45	1.082426
C19	H46	1.082404
C19	C21	1.381671
C20	C22	1.387973
C21	C22	1.389163
C21	H47	1.081777
C22	H48	1.081483
C23	C24	1.386138
C23	C25	1.386059
C24	C26	1.386865
C24	H49	1.082324
C25	C27	1.387035
C25	H50	1.082321
C26	H51	1.081888
C26	C28	1.387378
C27	H52	1.081852
C27	C28	1.387193
C28	H53	1.081593

Total SCF energy

	Value	Units
Total Energy	-1210.08278365	Eh
Nuclear Repulsion	2430.78936802	Eh
Electronic Energy	-3640.87215167	Eh
One Electron Energy	-6472.65461024	Eh
Two Electron Energy	2831.78245857	Eh
Potential Energy	-2414.85499019	Eh
Kinetic Energy	1204.77220654	Eh
Virial Ratio	2.00440795
Dispersion correction	-0.025353587	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.61572	-22.04615	1.56957
y	24.27823	-24.90764	-0.62941
z	3.47645	-3.73179	-0.25534
μ [Debye]			4.34708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08278365	Eh
Final Single Point Energy	-1210.10813724
Nuclear Repulsion	2430.78936802	Eh
Dispersion correction	-0.025353587	Eh

Report data

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