Phenothrin_RS_CONF533_water

Title:	Phenothrin_RS_CONF533_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405779
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_CONF533_water
O	-2.226323	1.410619	-1.558854
O	-2.318461	-0.764931	-1.060602
O	3.713467	0.347314	-1.474801
C	-5.222330	-0.215573	-0.085434
C	-4.353242	0.159142	1.064559
C	-4.060154	0.723543	-0.337223
C	-6.576911	0.451989	-0.155714
C	-5.245070	-1.620586	-0.634412
C	-3.427420	-0.788923	1.725889
C	-2.813047	0.337685	-1.009361
C	-2.515275	-0.444789	2.640465
C	-1.635085	-1.471869	3.283855
C	-2.279633	0.962541	3.096245
C	-0.959825	1.236370	-2.177725
C	0.173649	1.082003	-1.198111
C	1.418026	0.731596	-1.710159
C	0.036595	1.307180	0.166546
C	2.516427	0.624016	-0.871007
C	1.140943	1.178188	0.998811
C	2.388733	0.845804	0.495538
C	4.696365	-0.332302	-0.797569
C	5.989580	0.159119	-0.896052
C	4.430524	-1.502447	-0.097367
C	7.029468	-0.531240	-0.289008
C	5.477859	-2.174966	0.515318
C	6.778282	-1.695317	0.423706
H	-4.764720	0.921105	1.718971
H	-4.325817	1.764993	-0.474001
H	-6.932971	0.503999	-1.186236
H	-6.551386	1.467608	0.240740
H	-7.311053	-0.112581	0.421957
H	-6.008897	-2.198504	-0.111094
H	-4.307098	-2.158719	-0.538496
H	-5.513407	-1.609473	-1.692128
H	-3.515535	-1.838422	1.464855
H	-0.583751	-1.274637	3.056614
H	-1.868740	-2.482779	2.950787
H	-1.725940	-1.443376	4.372699
H	-1.215448	1.207157	3.051490
H	-2.575979	1.083100	4.141902
H	-2.816316	1.705428	2.509254
H	-0.811797	2.141233	-2.767882
H	-0.977784	0.396350	-2.875641
H	1.538928	0.548290	-2.772119
H	-0.914196	1.591659	0.597369
H	1.029704	1.352682	2.061399
H	3.239454	0.770107	1.159839
H	6.180367	1.070359	-1.448629
H	3.421947	-1.890656	-0.031458
H	8.038769	-0.149622	-0.370006
H	5.273041	-3.085860	1.062285
H	7.589760	-2.228170	0.900844

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	1.340662
O1	C14	1.420345
O2	C10	1.209547
O3	C21	1.373539
O3	C18	1.368954
C4	C5	1.489365
C4	C8	1.508627
C4	C6	1.515252
C4	C7	1.511776
C5	H27	1.085429
C5	C6	1.539299
C5	C9	1.480990
C6	C10	1.468309
C6	H28	1.083468
C7	H30	1.090555
C7	H29	1.091540
C7	H31	1.091516
C8	H34	1.091280
C8	H32	1.091459
C8	H33	1.085624
C9	C11	1.336745
C9	H35	1.085058
C11	C12	1.497858
C11	C13	1.497945
C12	H37	1.089710
C12	H38	1.092999
C12	H36	1.093546
C13	H40	1.093505
C13	H39	1.092854
C13	H41	1.088333
C14	H43	1.092265
C14	H42	1.090401
C14	C15	1.506066
C15	C17	1.389884
C15	C16	1.390486
C16	H44	1.084425
C16	C18	1.386447
C17	C19	1.388844
C17	H45	1.081915
C18	C20	1.390302
C19	C20	1.385909
C19	H46	1.082550
C20	H47	1.082013
C21	C22	1.386939
C21	C23	1.389314
C22	C24	1.387972
C22	H48	1.082635
C23	H49	1.082718
C23	C25	1.387291
C24	H50	1.082073
C24	C26	1.387851
C25	C26	1.389085
C25	H51	1.082059
C26	H52	1.081707

Solvation input


CPCM Dielectric	-0.03316307Eh
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	-1117.85333907	Eh
Nuclear Repulsion	2234.75030161	Eh
Electronic Energy	-3352.60364068	Eh
One Electron Energy	-5959.64499574	Eh
Two Electron Energy	2607.04135506	Eh
Potential Energy	-2230.64369640	Eh
Kinetic Energy	1112.79035733	Eh
Virial Ratio	2.00454981
Dispersion correction	-0.025798442	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.50774	24.13442	-0.37332
y	-3.70037	4.51033	0.80996
z	14.43288	-13.61148	0.82140
μ [Debye]			3.08188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85333907	Eh
Final Single Point Energy	-1117.87913751
CPCM Dielectric	-0.03316307	Eh
Nuclear Repulsion	2234.75030161	Eh
Dispersion correction	-0.025798442	Eh

Report data

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