Cyphenothrin_RR_CONF422_gas

Title:	Cyphenothrin_RR_CONF422_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458465
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_CONF422_gas
O	-0.914001	1.680947	-0.150512
O	0.987697	0.544324	-0.460598
O	-1.572675	-4.086588	0.503410
N	-3.741142	1.791800	-1.854460
C	2.014899	2.353347	1.885733
C	2.457381	2.953796	0.594351
C	0.997330	2.596591	0.780319
C	2.454711	0.952725	2.234436
C	1.867450	3.248408	3.093162
C	2.875609	4.376662	0.504506
C	0.412323	1.490947	0.003748
C	2.461829	5.269956	-0.395501
C	1.487282	4.965775	-1.492055
C	2.960846	6.683317	-0.369613
C	-1.626168	0.653889	-0.824795
C	-2.000913	-0.464876	0.117197
C	-2.812420	1.301075	-1.389722
C	-1.585286	-1.757548	-0.166000
C	-2.737578	-0.189363	1.260765
C	-1.909996	-2.788366	0.708370
C	-3.057694	-1.225981	2.122183
C	-2.645644	-2.520465	1.856406
C	-0.625064	-4.427288	-0.423360
C	-0.991203	-5.312343	-1.424742
C	0.677286	-3.953430	-0.335105
C	-0.042022	-5.731402	-2.345135
C	1.613061	-4.370088	-1.268651
C	1.259259	-5.258543	-2.274389
H	2.996489	2.266766	-0.054658
H	0.321730	3.425450	0.956402
H	2.616364	0.329108	1.359153
H	3.393182	0.995884	2.790174
H	1.718391	0.457220	2.869796
H	2.817817	3.336411	3.623469
H	1.541829	4.254414	2.829291
H	1.138783	2.832841	3.790739
H	3.604437	4.697859	1.243844
H	1.902948	5.255077	-2.459941
H	1.219666	3.914262	-1.551260
H	0.566831	5.542097	-1.367499
H	3.468888	6.937234	-1.302932
H	2.131693	7.387714	-0.266372
H	3.655493	6.860238	0.450409
H	-1.035816	0.255498	-1.656075
H	-1.006222	-1.950037	-1.059727
H	-3.063219	0.819899	1.476668
H	-3.634056	-1.025763	3.015397
H	-2.893264	-3.330671	2.529398
H	-2.010402	-5.672391	-1.473312
H	0.957206	-3.263374	0.450690
H	-0.326397	-6.425684	-3.124555
H	2.626845	-3.997999	-1.205141
H	1.995963	-5.582639	-2.996822

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	1.348715
O1	C15	1.420101
O2	C11	1.201153
O3	C20	1.356899
O3	C23	1.368556
N4	C17	1.148615
C5	C9	1.510219
C5	C7	1.522023
C5	C8	1.508897
C5	C6	1.491307
C6	C7	1.514572
C6	H29	1.088053
C6	C10	1.485777
C7	C11	1.472326
C7	H30	1.083719
C8	H32	1.091529
C8	H31	1.086807
C8	H33	1.091501
C9	H35	1.089819
C9	H34	1.091864
C9	H36	1.090993
C10	H37	1.086728
C10	C12	1.333867
C12	C14	1.499092
C12	C13	1.498232
C13	H38	1.092372
C13	H39	1.086648
C13	H40	1.093111
C14	H42	1.092853
C14	H41	1.092550
C14	H43	1.089161
C15	H44	1.094649
C15	C17	1.464645
C15	C16	1.509774
C16	C19	1.387923
C16	C18	1.387064
C18	C20	1.390160
C18	H45	1.082181
C19	C21	1.385313
C19	H46	1.082250
C20	C22	1.389581
C21	H47	1.081717
C21	C22	1.384237
C22	H48	1.081974
C23	C25	1.388685
C23	C24	1.385693
C24	H49	1.082017
C24	C26	1.386967
C25	H50	1.082592
C25	C27	1.385925
C26	H51	1.081847
C26	C28	1.386338
C27	C28	1.387817
C27	H52	1.081777
C28	H53	1.081518

Total SCF energy

	Value	Units
Total Energy	-1210.08255242	Eh
Nuclear Repulsion	2473.65405715	Eh
Electronic Energy	-3683.73660957	Eh
One Electron Energy	-6558.29766452	Eh
Two Electron Energy	2874.56105495	Eh
Potential Energy	-2414.85661347	Eh
Kinetic Energy	1204.77406105	Eh
Virial Ratio	2.00440621
Dispersion correction	-0.025717605	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.72221	-22.42590	1.29631
y	25.92411	-25.95485	-0.03074
z	7.63783	-6.90386	0.73396
μ [Debye]			3.78725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08255242	Eh
Final Single Point Energy	-1210.10827002
Nuclear Repulsion	2473.65405715	Eh
Dispersion correction	-0.025717605	Eh

Report data

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