Cyphenothrin_RR_CONF39_water

Title:	Cyphenothrin_RR_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420291
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_CONF39_water
O	-1.172761	1.770741	0.208699
O	-1.397373	1.986301	-1.998524
O	-1.395327	-3.366576	0.122311
N	-3.151742	1.598605	2.833188
C	1.425277	3.374407	-0.144074
C	1.723290	1.915745	0.017530
C	0.735351	2.362640	-1.046949
C	0.671807	4.084750	0.954046
C	2.433331	4.266259	-0.828078
C	2.993050	1.298784	-0.422210
C	-0.695829	2.034460	-1.015980
C	3.818381	0.574452	0.340350
C	3.598942	0.288448	1.794385
C	5.057270	-0.038082	-0.239096
C	-2.542693	1.408495	0.298557
C	-2.800273	-0.000338	-0.184079
C	-2.871075	1.529262	1.720115
C	-1.942640	-1.021725	0.204325
C	-3.893607	-0.260625	-0.996830
C	-2.181652	-2.310404	-0.249923
C	-4.133104	-1.560411	-1.419609
C	-3.275723	-2.587291	-1.059184
C	-0.030917	-3.215188	0.193718
C	0.618108	-3.839492	1.248754
C	0.685665	-2.527122	-0.778020
C	2.002835	-3.784003	1.324122
C	2.069052	-2.470285	-0.683168
C	2.732915	-3.099236	0.362663
H	1.271473	1.469886	0.896629
H	1.111497	2.352141	-2.064158
H	1.385588	4.576226	1.617574
H	0.018911	4.859138	0.547169
H	0.069585	3.420009	1.568412
H	1.947981	5.167102	-1.207388
H	3.202525	4.579775	-0.119795
H	2.931097	3.781525	-1.666752
H	3.261339	1.445070	-1.464672
H	4.511194	0.487305	2.361764
H	2.799248	0.875962	2.241123
H	3.364734	-0.768715	1.949238
H	5.953625	0.344585	0.255677
H	5.063957	-1.121031	-0.088782
H	5.152021	0.154166	-1.307605
H	-3.178553	2.115903	-0.243587
H	-1.099818	-0.817524	0.854179
H	-4.552015	0.543781	-1.298366
H	-4.982591	-1.773438	-2.054267
H	-3.451814	-3.598962	-1.401438
H	0.044742	-4.369658	1.998502
H	0.179973	-2.047555	-1.606536
H	2.509847	-4.273870	2.144954
H	2.629961	-1.939095	-1.441145
H	3.812113	-3.057611	0.425618

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	1.419863
O1	C11	1.340467
O2	C11	1.208253
O3	C20	1.368344
O3	C23	1.374639
N4	C17	1.150006
C5	C7	1.521464
C5	C6	1.497539
C5	C9	1.509780
C5	C8	1.509361
C6	C7	1.519491
C6	H29	1.084317
C6	C10	1.478615
C7	H30	1.084578
C7	C11	1.468652
C8	H32	1.091558
C8	H33	1.087197
C8	H31	1.091468
C9	H36	1.089088
C9	H34	1.091311
C9	H35	1.091612
C10	C12	1.336909
C10	H37	1.086327
C12	C14	1.498600
C12	C13	1.498055
C13	H38	1.092551
C13	H40	1.093813
C13	H39	1.088236
C14	H42	1.093352
C14	H41	1.093017
C14	H43	1.089793
C15	C17	1.463983
C15	H44	1.094835
C15	C16	1.511322
C16	C19	1.386973
C16	C18	1.389109
C18	C20	1.387142
C18	H45	1.083678
C19	H46	1.082356
C19	C21	1.387640
C20	C22	1.388726
C21	C22	1.385457
C21	H47	1.081573
C22	H48	1.082416
C23	C24	1.387116
C23	C25	1.389676
C24	H49	1.082565
C24	C26	1.387886
C25	H50	1.082658
C25	C27	1.387799
C26	C28	1.387921
C26	H51	1.082033
C27	C28	1.389265
C27	H52	1.082271
C28	H53	1.081834

Solvation input


CPCM Dielectric	-0.03752443Eh
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	-1210.09191489	Eh
Nuclear Repulsion	2596.14918600	Eh
Electronic Energy	-3806.24110089	Eh
One Electron Energy	-6803.44084121	Eh
Two Electron Energy	2997.19974032	Eh
Potential Energy	-2414.78942333	Eh
Kinetic Energy	1204.69750845	Eh
Virial Ratio	2.00447781
Dispersion correction	-0.029906416	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.71371	-30.11943	1.59428
y	11.76634	-11.60471	0.16163
z	0.41877	-1.17629	-0.75752
μ [Debye]			4.50529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09191489	Eh
Final Single Point Energy	-1210.1218213
CPCM Dielectric	-0.03752443	Eh
Nuclear Repulsion	2596.149186	Eh
Dispersion correction	-0.029906416	Eh

Report data

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