Phenothrin_RS_CONF553_water

Title:	Phenothrin_RS_CONF553_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409919
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_RS_CONF553_water
O	-2.225266	1.423433	-1.554629
O	-2.307346	-0.746895	-1.031014
O	3.692963	0.260808	-1.527866
C	-5.221034	-0.189460	-0.080482
C	-4.360808	0.177208	1.078650
C	-4.050369	0.744284	-0.317077
C	-6.572194	0.483242	-0.163555
C	-5.242535	-1.593108	-0.632941
C	-3.457251	-0.783396	1.752822
C	-2.803840	0.355342	-0.987933
C	-2.549154	-0.453560	2.676736
C	-1.714330	-1.498044	3.352053
C	-2.277310	0.951953	3.116061
C	-0.967049	1.245255	-2.189843
C	0.177870	1.091646	-1.224277
C	1.403911	0.689622	-1.741384
C	0.068267	1.372969	0.132821
C	2.513471	0.586641	-0.915596
C	1.181664	1.244056	0.952401
C	2.412289	0.858089	0.443911
C	4.685946	-0.379118	-0.825264
C	5.964237	0.152956	-0.894617
C	4.438901	-1.555284	-0.128881
C	7.011662	-0.507897	-0.267319
C	5.492866	-2.199384	0.502409
C	6.780461	-1.681857	0.435576
H	-4.774023	0.941251	1.729720
H	-4.311448	1.787144	-0.451795
H	-6.917622	0.537920	-1.197566
H	-6.547087	1.498173	0.234656
H	-7.314056	-0.079696	0.405760
H	-4.307178	-2.134273	-0.528324
H	-5.499822	-1.578853	-1.693373
H	-6.013455	-2.170078	-0.118967
H	-3.568420	-1.833309	1.502024
H	-0.650503	-1.323185	3.171065
H	-1.955029	-2.503726	3.008373
H	-1.850871	-1.468620	4.436155
H	-1.212250	1.181055	3.025590
H	-2.528130	1.081539	4.172322
H	-2.826821	1.699478	2.546975
H	-0.825763	2.149024	-2.783521
H	-0.995722	0.403923	-2.885934
H	1.502357	0.462938	-2.797240
H	-0.868127	1.699465	0.565768
H	1.092493	1.460218	2.009336
H	3.270204	0.782987	1.098960
H	6.139285	1.069794	-1.443045
H	3.440065	-1.971231	-0.085085
H	8.010698	-0.096523	-0.326716
H	5.304728	-3.117153	1.043825
H	7.597965	-2.192422	0.926643

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	C10	1.340414
O1	C14	1.420688
O2	C10	1.209665
O3	C21	1.374471
O3	C18	1.368299
C4	C5	1.489302
C4	C8	1.508609
C4	C6	1.516018
C4	C7	1.511642
C5	H27	1.085542
C5	C6	1.538181
C5	C9	1.481109
C6	C10	1.468046
C6	H28	1.083452
C7	H30	1.090544
C7	H29	1.091553
C7	H31	1.091503
C8	H33	1.091291
C8	H34	1.091504
C8	H32	1.085678
C9	C11	1.336806
C9	H35	1.085162
C11	C12	1.497976
C11	C13	1.497455
C12	H37	1.089701
C12	H38	1.093063
C12	H36	1.093188
C13	H40	1.093339
C13	H39	1.093172
C13	H41	1.088400
C14	H43	1.092339
C14	H42	1.090511
C14	C15	1.505574
C15	C17	1.390277
C15	C16	1.390036
C16	H44	1.084393
C16	C18	1.386959
C17	C19	1.388518
C17	H45	1.082070
C18	C20	1.390029
C19	C20	1.386352
C19	H46	1.082492
C20	H47	1.082011
C21	C22	1.386341
C21	C23	1.389009
C22	C24	1.388283
C22	H48	1.082593
C23	H49	1.082868
C23	C25	1.387168
C24	H50	1.082049
C24	C26	1.387695
C25	C26	1.389317
C25	H51	1.082048
C26	H52	1.081728

Solvation input


CPCM Dielectric	-0.03338224Eh
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	-1117.85355661	Eh
Nuclear Repulsion	2230.87593148	Eh
Electronic Energy	-3348.72948808	Eh
One Electron Energy	-5951.97279054	Eh
Two Electron Energy	2603.24330246	Eh
Potential Energy	-2230.64419508	Eh
Kinetic Energy	1112.79063847	Eh
Virial Ratio	2.00454975
Dispersion correction	-0.025555258	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.61090	24.27036	-0.34054
y	-3.51173	4.34241	0.83068
z	14.62514	-13.80407	0.82106
μ [Debye]			3.09237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85355661	Eh
Final Single Point Energy	-1117.87911186
CPCM Dielectric	-0.03338224	Eh
Nuclear Repulsion	2230.87593148	Eh
Dispersion correction	-0.025555258	Eh

Report data

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