Cyphenothrin_RR_CONF369_gas

Title:	Cyphenothrin_RR_CONF369_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420735
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_CONF369_gas
O	-0.600910	1.383489	1.418935
O	-0.910451	2.643962	-0.402629
O	0.096996	-2.977917	-0.903142
N	-2.651038	-0.063810	3.582235
C	2.246359	2.301545	-0.475694
C	1.865650	3.699835	-0.120688
C	1.244464	2.555503	0.644471
C	1.787203	1.723571	-1.791626
C	3.587270	1.772566	-0.027217
C	2.820657	4.621578	0.548157
C	-0.181241	2.239172	0.460005
C	2.536451	5.435428	1.565749
C	1.181475	5.530319	2.198429
C	3.578960	6.335981	2.156718
C	-1.909246	0.869660	1.256682
C	-1.959672	-0.219703	0.209340
C	-2.303620	0.347099	2.567485
C	-0.928745	-1.145833	0.132486
C	-3.040235	-0.302477	-0.653458
C	-0.976154	-2.145404	-0.825884
C	-3.085639	-1.318256	-1.596423
C	-2.058291	-2.240483	-1.694266
C	-0.089946	-4.307208	-1.158707
C	-1.080539	-5.044829	-0.522732
C	0.788212	-4.916581	-2.041693
C	-1.187252	-6.401708	-0.784158
C	0.675824	-6.276735	-2.285979
C	-0.313690	-7.023364	-1.664535
H	1.185597	4.170257	-0.827804
H	1.621090	2.370270	1.644071
H	0.845597	2.145012	-2.136139
H	2.537578	1.922501	-2.559066
H	1.665960	0.640725	-1.723017
H	4.362330	2.026889	-0.753151
H	3.892556	2.176333	0.937966
H	3.560491	0.685139	0.057994
H	3.827979	4.641079	0.141461
H	0.845744	6.569268	2.225341
H	0.423299	4.953911	1.674822
H	1.210630	5.188555	3.235947
H	3.702882	6.143485	3.225259
H	4.549425	6.210644	1.678332
H	3.289718	7.385348	2.062014
H	-2.612061	1.665393	0.987069
H	-0.080877	-1.098060	0.803876
H	-3.837898	0.427170	-0.601075
H	-3.923511	-1.383155	-2.277086
H	-2.093721	-3.019750	-2.444194
H	-1.756773	-4.568739	0.175528
H	1.555482	-4.325926	-2.524315
H	-1.956611	-6.977351	-0.286963
H	1.363727	-6.751800	-2.972456
H	-0.401131	-8.083264	-1.860443

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	1.414952
O1	C11	1.351985
O2	C11	1.199891
O3	C23	1.366483
O3	C20	1.360403
N4	C17	1.148592
C5	C7	1.524158
C5	C9	1.509633
C5	C8	1.508826
C5	C6	1.492040
C6	C7	1.510244
C6	C10	1.486271
C6	H29	1.088017
C7	H30	1.084140
C7	C11	1.471981
C8	H33	1.091770
C8	H32	1.091604
C8	H31	1.087623
C9	H35	1.089865
C9	H34	1.091961
C9	H36	1.091089
C10	H37	1.086499
C10	C12	1.333649
C12	C14	1.499021
C12	C13	1.498415
C13	H40	1.092747
C13	H38	1.092179
C13	H39	1.086849
C14	H43	1.092612
C14	H41	1.092791
C14	H42	1.089204
C15	H44	1.095368
C15	C17	1.465198
C15	C16	1.512012
C16	C18	1.387960
C16	C19	1.385239
C18	H45	1.082556
C18	C20	1.385591
C19	H46	1.082310
C19	C21	1.386741
C20	C22	1.390736
C21	C22	1.384023
C21	H47	1.081454
C22	H48	1.082083
C23	C24	1.389181
C23	C25	1.386420
C24	C26	1.385948
C24	H49	1.082368
C25	C27	1.386480
C25	H50	1.081897
C26	H51	1.081888
C26	C28	1.387310
C27	H52	1.081734
C27	C28	1.386645
C28	H53	1.081394

Total SCF energy

	Value	Units
Total Energy	-1210.08189653	Eh
Nuclear Repulsion	2454.80174800	Eh
Electronic Energy	-3664.88364454	Eh
One Electron Energy	-6520.55841112	Eh
Two Electron Energy	2855.67476659	Eh
Potential Energy	-2414.86302830	Eh
Kinetic Energy	1204.78113177	Eh
Virial Ratio	2.00439977
Dispersion correction	-0.025920219	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.10794	-21.39679	0.71114
y	22.18654	-22.20334	-0.01680
z	-2.14964	1.00005	-1.14959
μ [Debye]			3.43620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08189653	Eh
Final Single Point Energy	-1210.10781675
Nuclear Repulsion	2454.801748	Eh
Dispersion correction	-0.025920219	Eh

Report data

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