Cyphenothrin_RR_CONF281_gas

Title:	Cyphenothrin_RR_CONF281_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420764
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_CONF281_gas
O	-1.090983	1.429261	-0.494829
O	-1.027531	3.387953	0.576150
O	-1.306540	-3.619843	-0.802397
N	-1.929175	0.871923	2.754975
C	1.627612	3.941985	-0.980443
C	2.013150	3.008298	0.116065
C	0.827105	2.674533	-0.784585
C	1.052832	5.292146	-0.625237
C	2.471409	3.969066	-2.234104
C	3.228289	2.155541	0.062298
C	-0.505332	2.602537	-0.164848
C	3.294780	0.889396	0.478233
C	2.133460	0.140410	1.056999
C	4.568373	0.104884	0.386255
C	-2.291421	1.086213	0.170527
C	-2.713514	-0.269914	-0.338668
C	-2.077827	1.006068	1.623849
C	-1.783600	-1.303350	-0.323574
C	-4.003246	-0.485473	-0.789835
C	-2.157588	-2.563223	-0.759966
C	-4.365728	-1.753719	-1.227992
C	-3.454766	-2.791607	-1.213709
C	-0.135172	-3.579991	-0.092996
C	1.058726	-3.657201	-0.791184
C	-0.143958	-3.514368	1.294303
C	2.257045	-3.684464	-0.090988
C	1.059089	-3.531594	1.981344
C	2.261743	-3.619597	1.293622
H	1.721235	3.344163	1.108776
H	1.018341	1.887147	-1.504157
H	0.505752	5.289179	0.312934
H	1.862545	6.018982	-0.541248
H	0.374841	5.643581	-1.404648
H	3.325525	4.636929	-2.106674
H	2.857221	2.984927	-2.500057
H	1.887839	4.337392	-3.079181
H	4.128514	2.617639	-0.333360
H	2.412413	-0.328484	2.002823
H	1.266025	0.766602	1.249205
H	1.827876	-0.675143	0.395380
H	5.370573	0.672186	-0.083900
H	4.909284	-0.203610	1.377387
H	4.418252	-0.812002	-0.189534
H	-3.073180	1.829587	-0.016105
H	-0.776205	-1.118263	0.026515
H	-4.724047	0.321894	-0.801292
H	-5.371873	-1.933621	-1.581469
H	-3.734188	-3.780924	-1.550968
H	1.044938	-3.707455	-1.871903
H	-1.082026	-3.452046	1.831100
H	3.190173	-3.754714	-0.634271
H	1.053786	-3.479791	3.061831
H	3.197352	-3.637077	1.835974

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	1.352202
O1	C15	1.414720
O2	C11	1.199437
O3	C20	1.357398
O3	C23	1.370015
N4	C17	1.148712
C5	C8	1.509794
C5	C9	1.511421
C5	C6	1.490886
C5	C7	1.511822
C6	C10	1.485479
C6	H29	1.087885
C6	C7	1.526195
C7	H30	1.083666
C7	C11	1.471274
C8	H32	1.091320
C8	H33	1.091174
C8	H31	1.086034
C9	H34	1.091693
C9	H35	1.090005
C9	H36	1.091042
C10	H37	1.086501
C10	C12	1.334371
C12	C13	1.498204
C12	C14	1.498652
C13	H38	1.091906
C13	H40	1.093731
C13	H39	1.086970
C14	H41	1.089221
C14	H43	1.093046
C14	H42	1.092580
C15	C16	1.508815
C15	H44	1.094798
C15	C17	1.471119
C16	C19	1.383266
C16	C18	1.390309
C18	H45	1.082434
C18	C20	1.384769
C19	C21	1.389900
C19	H46	1.082371
C20	C22	1.393095
C21	C22	1.381038
C21	H47	1.081498
C22	H48	1.081928
C23	C25	1.388878
C23	C24	1.385215
C24	C26	1.388159
C24	H49	1.081975
C25	H50	1.082593
C25	C27	1.385512
C26	H51	1.082044
C26	C28	1.386137
C27	H52	1.081741
C27	C28	1.388194
C28	H53	1.081580

Total SCF energy

	Value	Units
Total Energy	-1210.07922715	Eh
Nuclear Repulsion	2571.71342716	Eh
Electronic Energy	-3781.79265432	Eh
One Electron Energy	-6754.47541554	Eh
Two Electron Energy	2972.68276122	Eh
Potential Energy	-2414.85786972	Eh
Kinetic Energy	1204.77864257	Eh
Virial Ratio	2.00439963
Dispersion correction	-0.029614146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.04823	-25.41344	0.63479
y	12.76338	-13.30351	-0.54014
z	-4.59192	3.23927	-1.35265
μ [Debye]			4.03848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.07922715	Eh
Final Single Point Energy	-1210.1088413
Nuclear Repulsion	2571.71342716	Eh
Dispersion correction	-0.029614146	Eh

Report data

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