Cyphenothrin_RR_CONF152_water

Title:	Cyphenothrin_RR_CONF152_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420342
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_CONF152_water
O	-1.394906	1.937314	1.025742
O	-0.570182	2.120886	-1.044468
O	-1.085500	-3.046732	0.625553
N	-4.370763	1.669616	2.437850
C	2.026177	1.304944	0.610785
C	2.130948	2.713258	0.105643
C	0.887210	2.288535	0.854243
C	1.872244	0.190015	-0.394332
C	2.800128	0.889363	1.837641
C	3.029738	3.713195	0.716231
C	-0.388415	2.125007	0.147722
C	3.837014	4.533125	0.037008
C	3.927731	4.538135	-1.465800
C	4.702537	5.528085	0.747515
C	-2.646116	1.556824	0.478079
C	-2.625295	0.154984	-0.090240
C	-3.594069	1.626745	1.590729
C	-1.855153	-0.828655	0.517371
C	-3.375877	-0.134615	-1.219126
C	-1.838062	-2.103742	-0.023309
C	-3.363579	-1.422846	-1.735523
C	-2.597527	-2.414737	-1.145216
C	-0.297469	-3.899057	-0.109389
C	-0.180333	-5.202275	0.352270
C	0.399076	-3.477807	-1.235916
C	0.640528	-6.093641	-0.323581
C	1.207705	-4.384382	-1.907297
C	1.331651	-5.692826	-1.458993
H	1.994110	2.806569	-0.967095
H	0.794177	2.622289	1.881816
H	1.383083	0.500906	-1.315165
H	2.858385	-0.191405	-0.665706
H	1.305535	-0.642843	0.027846
H	2.349415	0.003274	2.287962
H	3.828815	0.638234	1.571945
H	2.832826	1.664511	2.601765
H	3.019168	3.781855	1.799814
H	4.026440	3.534756	-1.881453
H	3.041809	4.988131	-1.920298
H	4.786630	5.116920	-1.805378
H	5.759411	5.353111	0.530241
H	4.485892	6.546032	0.412864
H	4.568987	5.492785	1.828624
H	-2.984731	2.266498	-0.284289
H	-1.260546	-0.618224	1.398119
H	-3.963501	0.640148	-1.694522
H	-3.952835	-1.656950	-2.611701
H	-2.593580	-3.415902	-1.556811
H	-0.724737	-5.513808	1.234735
H	0.321124	-2.457515	-1.590880
H	0.730188	-7.109594	0.037967
H	1.747595	-4.058663	-2.786817
H	1.963354	-6.392689	-1.989266

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	1.417827
O1	C11	1.348767
O2	C11	1.205974
O3	C23	1.373896
O3	C20	1.369891
N4	C17	1.150089
C5	C7	1.524457
C5	C6	1.499831
C5	C8	1.508981
C5	C9	1.508935
C6	C7	1.512506
C6	H29	1.085448
C6	C10	1.476657
C7	H30	1.084414
C7	C11	1.467356
C8	H33	1.092266
C8	H32	1.091604
C8	H31	1.088056
C9	H36	1.088949
C9	H35	1.091722
C9	H34	1.091368
C10	H37	1.085808
C10	C12	1.336160
C12	C13	1.505552
C12	C14	1.497964
C13	H40	1.089960
C13	H38	1.090541
C13	H39	1.092668
C14	H42	1.093226
C14	H43	1.089898
C14	H41	1.093072
C15	C17	1.463384
C15	C16	1.512804
C15	H44	1.095218
C16	C18	1.389192
C16	C19	1.386227
C18	H45	1.083308
C18	C20	1.385090
C19	H46	1.082387
C19	C21	1.387932
C20	C22	1.390029
C21	H47	1.081534
C21	C22	1.385332
C22	H48	1.082477
C23	C24	1.387526
C23	C25	1.389852
C24	C26	1.387487
C24	H49	1.082669
C25	H50	1.083084
C25	C27	1.387988
C26	H51	1.082089
C26	C28	1.388331
C27	H52	1.082187
C27	C28	1.388656
C28	H53	1.081687

Solvation input


CPCM Dielectric	-0.03644657Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1210.09212098	Eh
Nuclear Repulsion	2492.08458026	Eh
Electronic Energy	-3702.17670124	Eh
One Electron Energy	-6595.44030439	Eh
Two Electron Energy	2893.26360315	Eh
Potential Energy	-2414.78271326	Eh
Kinetic Energy	1204.69059228	Eh
Virial Ratio	2.00448375
Dispersion correction	-0.026912534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.06419	-32.25749	1.80670
y	13.08708	-13.56593	-0.47885
z	-5.15610	3.79965	-1.35646
μ [Debye]			5.87010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09212098	Eh
Final Single Point Energy	-1210.11903352
CPCM Dielectric	-0.03644657	Eh
Nuclear Repulsion	2492.08458026	Eh
Dispersion correction	-0.026912534	Eh

Report data

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