Cyphenothrin_RR_CONF177_water

Title:	Cyphenothrin_RR_CONF177_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420333
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_CONF177_water
O	-1.341683	1.914588	1.052158
O	-0.524585	2.106981	-1.019753
O	-0.971125	-3.051743	0.598559
N	-4.317214	1.615966	2.462666
C	2.112478	1.372903	0.591773
C	2.153716	2.795206	0.120508
C	0.935932	2.299481	0.873097
C	1.987960	0.275292	-0.436841
C	2.917735	0.956878	1.798526
C	3.006968	3.823939	0.746280
C	-0.339021	2.114233	0.171941
C	3.700817	4.751755	0.080820
C	3.698544	4.859318	-1.421392
C	4.525240	5.768215	0.809135
C	-2.590673	1.529202	0.503405
C	-2.565021	0.129805	-0.071199
C	-3.541312	1.594361	1.613991
C	-1.771114	-0.847610	0.514580
C	-3.338464	-0.162276	-1.184113
C	-1.752183	-2.121125	-0.031680
C	-3.325302	-1.448503	-1.704500
C	-2.535892	-2.435143	-1.136314
C	-0.283332	-3.974194	-0.153543
C	-0.243482	-5.276291	0.321279
C	0.392832	-3.616812	-1.313686
C	0.478870	-6.233725	-0.377162
C	1.100075	-4.587772	-2.007857
C	1.145175	-5.897310	-1.547172
H	1.998309	2.910078	-0.947514
H	0.841670	2.607044	1.908622
H	1.494736	0.593941	-1.352591
H	2.983499	-0.077561	-0.711869
H	1.438597	-0.578837	-0.033805
H	2.933634	1.712803	2.582166
H	2.506222	0.043899	2.232197
H	3.950745	0.750154	1.512155
H	3.055497	3.824619	1.830881
H	4.432208	5.588058	-1.764679
H	3.932594	3.910693	-1.905838
H	2.726881	5.180920	-1.801994
H	5.576064	5.702811	0.515097
H	4.201493	6.783389	0.564659
H	4.468187	5.647666	1.890807
H	-2.931951	2.239977	-0.256642
H	-1.159096	-0.634196	1.382584
H	-3.943801	0.608517	-1.643504
H	-3.931389	-1.685938	-2.568210
H	-2.534345	-3.433833	-1.553416
H	-0.770816	-5.537032	1.230078
H	0.373580	-2.596268	-1.675965
H	0.508807	-7.249983	-0.007002
H	1.623540	-4.313034	-2.914159
H	1.698884	-6.648170	-2.094530

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	1.417614
O1	C11	1.349063
O2	C11	1.206077
O3	C23	1.374639
O3	C20	1.368686
N4	C17	1.150104
C5	C7	1.523795
C5	C6	1.498912
C5	C8	1.509404
C5	C9	1.509228
C6	C7	1.514969
C6	H29	1.085365
C6	C10	1.475778
C7	H30	1.084340
C7	C11	1.466779
C8	H33	1.092600
C8	H32	1.091441
C8	H31	1.087844
C9	H34	1.088929
C9	H36	1.091720
C9	H35	1.091304
C10	H37	1.085686
C10	C12	1.336079
C12	C13	1.506060
C12	C14	1.497767
C13	H40	1.091977
C13	H38	1.089574
C13	H39	1.090576
C14	H41	1.093146
C14	H42	1.093233
C14	H43	1.089863
C15	C17	1.463339
C15	C16	1.512990
C15	H44	1.095145
C16	C18	1.388800
C16	C19	1.386399
C18	H45	1.083302
C18	C20	1.385857
C19	H46	1.082402
C19	C21	1.387572
C20	C22	1.390332
C21	H47	1.081532
C21	C22	1.385446
C22	H48	1.082293
C23	C24	1.386543
C23	C25	1.389551
C24	C26	1.387909
C24	H49	1.082581
C25	H50	1.083110
C25	C27	1.387382
C26	H51	1.081987
C26	C28	1.387826
C27	H52	1.082072
C27	C28	1.388940
C28	H53	1.081659

Solvation input


CPCM Dielectric	-0.03631851Eh
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	-1210.09212878	Eh
Nuclear Repulsion	2482.45796594	Eh
Electronic Energy	-3692.55009472	Eh
One Electron Energy	-6576.25658514	Eh
Two Electron Energy	2883.70649042	Eh
Potential Energy	-2414.78749809	Eh
Kinetic Energy	1204.69536931	Eh
Virial Ratio	2.00447977
Dispersion correction	-0.026485023	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.18973	-31.41282	1.77691
y	14.32295	-14.80717	-0.48422
z	-5.21727	3.84834	-1.36893
μ [Debye]			5.83279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09212878	Eh
Final Single Point Energy	-1210.11861381
CPCM Dielectric	-0.03631851	Eh
Nuclear Repulsion	2482.45796594	Eh
Dispersion correction	-0.026485023	Eh

Report data

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