Cyphenothrin_RR_CONF10_water

Title:	Cyphenothrin_RR_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458809
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF10_water
O	-1.278848	1.791990	-0.968724
O	-1.001969	1.457916	1.222296
O	-1.058367	-3.247067	-0.557743
N	-3.958022	3.015670	0.716441
C	1.635531	3.093068	0.811191
C	1.978897	1.644778	0.721906
C	0.846865	2.186485	-0.128113
C	1.018940	3.633892	2.076336
C	2.518837	4.097224	0.110729
C	3.252691	1.187181	0.112550
C	-0.530221	1.776758	0.158647
C	3.417061	0.407478	-0.959268
C	2.302756	-0.172547	-1.775412
C	4.789695	0.042814	-1.437728
C	-2.633643	1.402932	-0.864905
C	-2.844006	-0.055266	-0.501164
C	-3.354693	2.298820	0.049199
C	-1.829067	-0.976126	-0.712049
C	-4.076217	-0.476208	-0.014197
C	-2.035688	-2.305646	-0.370487
C	-4.279298	-1.815213	0.280614
C	-3.256447	-2.737346	0.122083
C	0.218190	-3.026412	-0.105611
C	0.518430	-2.179567	0.955747
C	1.221509	-3.750213	-0.737039
C	1.837825	-2.062211	1.372571
C	2.532540	-3.628545	-0.301505
C	2.849994	-2.780373	0.751020
H	1.646567	1.060464	1.578591
H	1.059320	2.330361	-1.180538
H	0.481994	2.884298	2.651835
H	1.809385	4.027571	2.718225
H	0.333945	4.455891	1.861021
H	1.953805	4.998580	-0.132931
H	3.347822	4.392640	0.756809
H	2.941568	3.708853	-0.815531
H	4.145519	1.531585	0.629079
H	2.223263	0.337682	-2.739359
H	2.507144	-1.221362	-1.999660
H	1.332786	-0.119742	-1.288235
H	5.573939	0.523146	-0.853165
H	4.941053	-1.038788	-1.386935
H	4.926209	0.324699	-2.484891
H	-3.046868	1.584280	-1.861421
H	-0.875832	-0.677675	-1.129377
H	-4.883142	0.229254	0.138432
H	-5.239079	-2.140638	0.658268
H	-3.403528	-3.778753	0.376965
H	-0.252981	-1.614643	1.462653
H	0.973616	-4.408964	-1.559676
H	2.069888	-1.399220	2.195956
H	3.309439	-4.196327	-0.796580
H	3.874508	-2.679639	1.083017

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	1.353381
O1	C15	1.413370
O2	C11	1.206464
O3	C20	1.369852
O3	C23	1.372119
N4	C17	1.150257
C5	C6	1.491112
C5	C9	1.509704
C5	C8	1.507736
C5	C7	1.525182
C6	H29	1.088933
C6	C10	1.484339
C6	C7	1.515742
C7	H30	1.083252
C7	C11	1.465085
C8	H33	1.091449
C8	H31	1.086923
C8	H32	1.091700
C9	H34	1.091363
C9	H36	1.089721
C9	H35	1.091745
C10	H37	1.087455
C10	C12	1.335570
C12	C14	1.498675
C12	C13	1.498064
C13	H38	1.093548
C13	H40	1.086725
C13	H39	1.091822
C14	H43	1.092998
C14	H42	1.093322
C14	H41	1.089712
C15	C16	1.517531
C15	H44	1.093932
C15	C17	1.469052
C16	C19	1.390206
C16	C18	1.386563
C18	H45	1.082540
C18	C20	1.388157
C19	C21	1.386034
C19	H46	1.082636
C20	C22	1.385367
C21	C22	1.386249
C21	H47	1.081528
C22	H48	1.082186
C23	C24	1.390601
C23	C25	1.388970
C24	H49	1.082205
C24	C26	1.388639
C25	C27	1.386829
C25	H50	1.082652
C26	H51	1.082300
C26	C28	1.388009
C27	H52	1.082150
C27	C28	1.388518
C28	H53	1.081665

Solvation input


CPCM Dielectric	-0.03705407Eh
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	-1210.09069687	Eh
Nuclear Repulsion	2651.66226487	Eh
Electronic Energy	-3861.75296174	Eh
One Electron Energy	-6914.93506106	Eh
Two Electron Energy	3053.18209931	Eh
Potential Energy	-2414.78134916	Eh
Kinetic Energy	1204.69065229	Eh
Virial Ratio	2.00448252
Dispersion correction	-0.033101154	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.94075	-28.22691	1.71384
y	8.49820	-9.05497	-0.55676
z	-1.88766	0.15221	-1.73544
μ [Debye]			6.35907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09069687	Eh
Final Single Point Energy	-1210.12379802
CPCM Dielectric	-0.03705407	Eh
Nuclear Repulsion	2651.66226487	Eh
Dispersion correction	-0.033101154	Eh

Report data

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