Phenothrin_RR_CONF183_water

Title:	Phenothrin_RR_CONF183_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417245
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF183_water
O	0.219110	-1.097377	1.882896
O	-0.246661	-2.635634	0.329288
O	3.634799	1.740045	-0.854687
C	-2.260712	-0.376312	-0.565397
C	-2.997148	-1.509563	0.084793
C	-1.815448	-0.887718	0.796306
C	-2.881582	0.998511	-0.581711
C	-1.436455	-0.663799	-1.796220
C	-4.341839	-1.353725	0.678642
C	-0.562611	-1.645734	0.950395
C	-5.413081	-2.100478	0.394329
C	-6.716385	-1.879014	1.100073
C	-5.416717	-3.218670	-0.606020
C	1.536836	-1.638184	2.040530
C	2.420007	-1.261906	0.884337
C	2.587047	0.083282	0.565543
C	3.065841	-2.237489	0.136541
C	3.387326	0.438375	-0.510229
C	3.884079	-1.867766	-0.922610
C	4.040374	-0.533571	-1.259070
C	2.688845	2.716097	-0.663389
C	3.140487	3.944493	-0.201888
C	1.349062	2.525672	-0.979597
C	2.243334	4.993650	-0.060041
C	0.461722	3.580672	-0.821870
C	0.900730	4.815906	-0.363705
H	-2.789097	-2.479729	-0.353897
H	-2.043992	-0.225617	1.624482
H	-3.581816	1.087711	-1.414493
H	-2.113300	1.762794	-0.713455
H	-3.422609	1.230857	0.334561
H	-0.568166	-0.003446	-1.849307
H	-2.038309	-0.482147	-2.688244
H	-1.082308	-1.690371	-1.849325
H	-4.450106	-0.569877	1.422939
H	-6.650236	-1.094727	1.853769
H	-7.052245	-2.794445	1.594438
H	-7.503510	-1.605274	0.393042
H	-6.360610	-3.239856	-1.153947
H	-5.325698	-4.188589	-0.109168
H	-4.613864	-3.147501	-1.338163
H	1.501606	-2.720424	2.173518
H	1.903173	-1.199948	2.967864
H	2.097407	0.843988	1.162001
H	2.930880	-3.283348	0.381351
H	4.391087	-2.625828	-1.504710
H	4.667357	-0.242084	-2.092041
H	4.188014	4.078306	0.036888
H	0.995097	1.571411	-1.349670
H	2.598944	5.951525	0.296216
H	-0.582143	3.433728	-1.067335
H	0.201845	5.633397	-0.248181

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	C14	1.433081
O1	C10	1.334669
O2	C10	1.210579
O3	C18	1.369028
O3	C21	1.372626
C4	C7	1.508603
C4	C6	1.521194
C4	C8	1.508964
C4	C5	1.499781
C5	C9	1.478221
C5	H27	1.084876
C5	C6	1.513062
C6	H28	1.084659
C6	C10	1.472390
C7	H31	1.089151
C7	H29	1.091701
C7	H30	1.091669
C8	H32	1.092158
C8	H33	1.091299
C8	H34	1.087240
C9	C11	1.336426
C9	H35	1.086332
C11	C12	1.498573
C11	C13	1.500355
C12	H36	1.089743
C12	H38	1.092883
C12	H37	1.093258
C13	H41	1.088885
C13	H39	1.091607
C13	H40	1.093567
C14	H43	1.089129
C14	C15	1.502784
C14	H42	1.090949
C15	C16	1.392502
C15	C17	1.388547
C16	C18	1.387019
C16	H44	1.083597
C17	C19	1.388528
C17	H45	1.082574
C18	C20	1.389933
C19	C20	1.384814
C19	H46	1.081922
C20	H47	1.082549
C21	C23	1.389701
C21	C22	1.387775
C22	H48	1.082697
C22	C24	1.387708
C23	C25	1.387543
C23	H49	1.082986
C24	H50	1.082082
C24	C26	1.387945
C25	C26	1.388685
C25	H51	1.082358
C26	H52	1.081701

Solvation input


CPCM Dielectric	-0.03128718Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.85619328	Eh
Nuclear Repulsion	2267.00123191	Eh
Electronic Energy	-3384.85742519	Eh
One Electron Energy	-6023.56727977	Eh
Two Electron Energy	2638.70985458	Eh
Potential Energy	-2230.65766051	Eh
Kinetic Energy	1112.80146724	Eh
Virial Ratio	2.00454234
Dispersion correction	-0.025647330	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.29972	31.47163	-0.82810
y	-5.46086	6.22263	0.76177
z	-3.10004	3.57198	0.47194
μ [Debye]			3.10138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85619328	Eh
Final Single Point Energy	-1117.88184061
CPCM Dielectric	-0.03128718	Eh
Nuclear Repulsion	2267.00123191	Eh
Dispersion correction	-0.025647330	Eh

Report data

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