Phenothrin_RR_CONF159_water

Title:	Phenothrin_RR_CONF159_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461925
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF159_water
O	0.246147	-1.432819	1.657267
O	-0.226953	-2.360972	-0.318921
O	3.688706	1.849156	-0.207401
C	-2.322782	-0.063126	-0.560775
C	-3.032806	-1.229521	0.053417
C	-1.717251	-0.749552	0.649871
C	-2.844513	1.333862	-0.322578
C	-1.716233	-0.235949	-1.932905
C	-4.261930	-1.088138	0.857114
C	-0.518239	-1.596902	0.572708
C	-5.356823	-1.841268	0.720629
C	-6.553544	-1.630760	1.595859
C	-5.469211	-2.943600	-0.299697
C	1.494830	-2.120110	1.698685
C	2.535008	-1.474875	0.825517
C	2.575554	-0.093046	0.678335
C	3.509269	-2.260878	0.218960
C	3.584993	0.486524	-0.077904
C	4.525045	-1.666162	-0.515013
C	4.566262	-0.289316	-0.676637
C	2.566639	2.589207	-0.486631
C	2.463262	3.835073	0.116535
C	1.595603	2.149804	-1.378095
C	1.377974	4.648426	-0.178154
C	0.513751	2.972258	-1.658307
C	0.396673	4.220545	-1.061510
H	-2.952447	-2.147317	-0.520656
H	-1.807348	-0.193291	1.576091
H	-2.058423	2.068541	-0.507496
H	-3.201666	1.486833	0.694753
H	-3.668788	1.553419	-1.003358
H	-0.771822	0.304273	-2.021228
H	-2.398160	0.175333	-2.679480
H	-1.537796	-1.275315	-2.197017
H	-4.258884	-0.313116	1.617627
H	-6.401857	-0.827633	2.316629
H	-6.796571	-2.541496	2.149568
H	-7.437774	-1.389814	1.000156
H	-6.471470	-3.370887	-0.309401
H	-4.774834	-3.761031	-0.093478
H	-5.256375	-2.592230	-1.310472
H	1.373591	-3.174168	1.443765
H	1.801753	-2.069128	2.743302
H	1.832282	0.534145	1.155576
H	3.475629	-3.338203	0.324148
H	5.283557	-2.280116	-0.982457
H	5.349653	0.178374	-1.259106
H	3.227914	4.165185	0.808266
H	1.677604	1.182503	-1.858017
H	1.299320	5.618777	0.294297
H	-0.240964	2.631890	-2.355173
H	-0.450811	4.854323	-1.285643

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	1.425936
O1	C10	1.336966
O2	C10	1.209815
O3	C21	1.372836
O3	C18	1.372695
C4	C8	1.510136
C4	C7	1.510138
C4	C6	1.517733
C4	C5	1.497279
C5	C9	1.475352
C5	H27	1.085526
C5	C6	1.522108
C6	H28	1.084171
C6	C10	1.470233
C7	H29	1.091735
C7	H30	1.089000
C7	H31	1.091373
C8	H32	1.091583
C8	H33	1.091582
C8	H34	1.087141
C9	C11	1.335898
C9	H35	1.085840
C11	C12	1.497492
C11	C13	1.506264
C12	H36	1.089739
C12	H38	1.093060
C12	H37	1.093204
C13	H40	1.092190
C13	H41	1.091067
C13	H39	1.089583
C14	C15	1.503569
C14	H43	1.089966
C14	H42	1.091202
C15	C16	1.390237
C15	C17	1.391006
C16	C18	1.388080
C16	H44	1.083319
C17	C19	1.387157
C17	H45	1.082971
C18	C20	1.386830
C19	C20	1.386912
C19	H46	1.082028
C20	H47	1.082453
C21	C23	1.389494
C21	C22	1.388048
C22	C24	1.387889
C22	H48	1.082663
C23	H49	1.082922
C23	C25	1.387571
C24	H50	1.082117
C24	C26	1.387931
C25	H51	1.082159
C25	C26	1.388558
C26	H52	1.081730

Solvation input


CPCM Dielectric	-0.03055254Eh
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	-1117.85513462	Eh
Nuclear Repulsion	2279.23232610	Eh
Electronic Energy	-3397.08746072	Eh
One Electron Energy	-6048.13659615	Eh
Two Electron Energy	2651.04913543	Eh
Potential Energy	-2230.65807071	Eh
Kinetic Energy	1112.80293609	Eh
Virial Ratio	2.00454007
Dispersion correction	-0.026059728	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.85161	31.92306	-0.92855
y	-4.25509	4.56450	0.30941
z	-2.23334	2.79212	0.55878
μ [Debye]			2.86466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85513462	Eh
Final Single Point Energy	-1117.88119435
CPCM Dielectric	-0.03055254	Eh
Nuclear Repulsion	2279.2323261	Eh
Dispersion correction	-0.026059728	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License