Cyphenothrin_RR_CONF235_water

Title:	Cyphenothrin_RR_CONF235_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413493
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_CONF235_water
O	-1.108771	1.373526	-0.360500
O	-1.025259	3.391230	0.590174
O	-1.451309	-3.686130	-0.168753
N	-2.277535	1.184725	2.838800
C	1.688897	3.750364	-0.958445
C	2.005936	2.994721	0.284253
C	0.869088	2.520970	-0.616914
C	1.098662	5.135135	-0.851704
C	2.590359	3.583536	-2.158626
C	3.212972	2.139930	0.421987
C	-0.490065	2.534657	-0.072162
C	3.227978	0.921972	0.970910
C	2.010712	0.242588	1.522685
C	4.490739	0.120585	1.051669
C	-2.376028	1.117574	0.222224
C	-2.776765	-0.269697	-0.210371
C	-2.295513	1.178927	1.688253
C	-1.911484	-1.327398	0.048241
C	-3.973547	-0.476211	-0.876392
C	-2.245990	-2.596866	-0.394480
C	-4.307003	-1.760474	-1.288126
C	-3.446356	-2.820235	-1.060442
C	-0.084408	-3.534240	-0.109547
C	0.613679	-2.827382	-1.081425
C	0.582673	-4.167516	0.927519
C	1.996453	-2.752728	-0.998941
C	1.968004	-4.095725	0.989670
C	2.678729	-3.384623	0.033543
H	1.661943	3.474376	1.198265
H	1.093545	1.640445	-1.207322
H	0.412956	5.335445	-1.676887
H	0.565987	5.304852	0.081080
H	1.900971	5.873463	-0.906742
H	2.050475	3.821836	-3.076551
H	3.444430	4.260126	-2.091731
H	2.975508	2.568355	-2.254898
H	4.145932	2.553992	0.049265
H	2.239567	-0.228530	2.480975
H	1.168888	0.914474	1.679074
H	1.681568	-0.560993	0.856915
H	4.368403	-0.844269	0.551682
H	5.335509	0.634226	0.593390
H	4.749239	-0.102369	2.089656
H	-3.120890	1.851300	-0.100664
H	-0.985854	-1.156354	0.586450
H	-4.638225	0.354162	-1.075286
H	-5.239367	-1.933845	-1.808162
H	-3.699425	-3.817618	-1.396230
H	0.092042	-2.341431	-1.896328
H	0.023959	-4.716767	1.674411
H	2.542317	-2.199091	-1.751649
H	2.489554	-4.594167	1.795969
H	3.757447	-3.324603	0.089281

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	1.346908
O1	C15	1.418104
O2	C11	1.207824
O3	C20	1.367102
O3	C23	1.376588
N4	C17	1.150702
C5	C8	1.509093
C5	C9	1.510265
C5	C6	1.488559
C5	C7	1.516621
C6	C10	1.485454
C6	H29	1.088034
C6	C7	1.526095
C7	H30	1.083645
C7	C11	1.464322
C8	H33	1.091722
C8	H31	1.091441
C8	H32	1.087489
C9	H35	1.091644
C9	H36	1.090046
C9	H34	1.091260
C10	H37	1.086639
C10	C12	1.336025
C12	C14	1.497768
C12	C13	1.499251
C13	H39	1.088373
C13	H40	1.094225
C13	H38	1.092084
C14	H43	1.092679
C14	H42	1.089717
C14	H41	1.093570
C15	C17	1.469520
C15	H44	1.094271
C15	C16	1.507398
C16	C19	1.385106
C16	C18	1.390799
C18	C20	1.385440
C18	H45	1.084304
C19	H46	1.082070
C19	C21	1.389262
C20	C22	1.390783
C21	C22	1.384069
C21	H47	1.081572
C22	H48	1.082391
C23	C25	1.386197
C23	C24	1.389792
C24	H49	1.082737
C24	C26	1.387242
C25	H50	1.082444
C25	C27	1.388582
C26	H51	1.082151
C26	C28	1.389538
C27	H52	1.081932
C27	C28	1.387435
C28	H53	1.081823

Solvation input


CPCM Dielectric	-0.03761922Eh
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	-1210.09153355	Eh
Nuclear Repulsion	2576.80455870	Eh
Electronic Energy	-3786.89609225	Eh
One Electron Energy	-6764.85916166	Eh
Two Electron Energy	2977.96306941	Eh
Potential Energy	-2414.79018244	Eh
Kinetic Energy	1204.69864889	Eh
Virial Ratio	2.00447654
Dispersion correction	-0.029716771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.05845	-26.06269	0.99577
y	11.91171	-12.62459	-0.71288
z	-5.46838	3.02569	-2.44270
μ [Debye]			6.94544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09153355	Eh
Final Single Point Energy	-1210.12125032
CPCM Dielectric	-0.03761922	Eh
Nuclear Repulsion	2576.8045587	Eh
Dispersion correction	-0.029716771	Eh

Report data

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