Phenothrin_RR_CONF112_water

Title:	Phenothrin_RR_CONF112_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417273
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_CONF112_water
O	0.749434	-2.220371	-1.206809
O	0.091277	-2.637514	0.891406
O	2.738859	1.991176	0.776737
C	-2.783946	-2.144231	-0.352649
C	-2.304318	-0.912278	0.346392
C	-1.403838	-1.586195	-0.664604
C	-3.802793	-1.993011	-1.454892
C	-2.946298	-3.415997	0.439945
C	-2.830029	0.443541	0.042340
C	-0.148936	-2.209889	-0.214495
C	-3.846591	1.025475	0.683745
C	-4.290275	2.414648	0.343548
C	-4.619240	0.357775	1.778689
C	2.081273	-2.620646	-0.918846
C	2.902212	-1.517927	-0.302089
C	2.384430	-0.250030	-0.069628
C	4.230550	-1.789634	0.012637
C	3.197062	0.736761	0.477970
C	5.029790	-0.795515	0.554115
C	4.523459	0.474185	0.788245
C	1.595072	2.468061	0.177099
C	1.514702	2.602334	-1.202653
C	0.548965	2.865387	0.994946
C	0.364802	3.138224	-1.763426
C	-0.592597	3.409962	0.421583
C	-0.690549	3.543839	-0.956106
H	-2.014523	-1.078560	1.380572
H	-1.328780	-1.092846	-1.627567
H	-3.784689	-2.858913	-2.119101
H	-3.631392	-1.104588	-2.061815
H	-4.808005	-1.918218	-1.034502
H	-2.768629	-4.294060	-0.183879
H	-3.970752	-3.482294	0.811499
H	-2.285151	-3.474162	1.301681
H	-2.336397	0.993657	-0.753568
H	-5.342838	2.428674	0.049531
H	-3.706810	2.845999	-0.469749
H	-4.204236	3.075825	1.209725
H	-4.290376	-0.661063	1.977812
H	-5.682098	0.321332	1.526883
H	-4.545105	0.924476	2.710258
H	2.508389	-2.899063	-1.882301
H	2.100662	-3.512093	-0.288744
H	1.357003	-0.017028	-0.314522
H	4.639190	-2.775931	-0.170369
H	6.063644	-1.006672	0.793255
H	5.147840	1.251010	1.210358
H	2.339461	2.294228	-1.833086
H	0.628408	2.755449	2.068847
H	0.297630	3.242975	-2.838180
H	-1.410545	3.722709	1.057474
H	-1.584481	3.962171	-1.399291

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	1.338606
O1	C14	1.420189
O2	C10	1.209786
O3	C18	1.368491
O3	C21	1.376675
C4	C5	1.495463
C4	C8	1.507300
C4	C6	1.520993
C4	C7	1.508594
C5	H27	1.086811
C5	C6	1.512330
C5	C9	1.485619
C6	H28	1.084585
C6	C10	1.471860
C7	H30	1.089509
C7	H31	1.092141
C7	H29	1.091461
C8	H33	1.091766
C8	H32	1.091658
C8	H34	1.087698
C9	C11	1.335457
C9	H35	1.086172
C11	C13	1.497235
C11	C12	1.497462
C12	H36	1.092946
C12	H37	1.089930
C12	H38	1.093078
C13	H39	1.088959
C13	H41	1.092917
C13	H40	1.092887
C14	H43	1.091825
C14	C15	1.506758
C14	H42	1.090041
C15	C17	1.391890
C15	C16	1.389136
C16	H44	1.081605
C16	C18	1.390680
C17	H45	1.083171
C17	C19	1.385733
C18	C20	1.387280
C19	H46	1.081956
C19	C20	1.386840
C20	H47	1.082353
C21	C22	1.388598
C21	C23	1.386031
C22	H48	1.082868
C22	C24	1.387052
C23	H49	1.082433
C23	C25	1.388694
C24	C26	1.389264
C24	H50	1.081934
C25	C26	1.387640
C25	H51	1.082223
C26	H52	1.081910

Solvation input


CPCM Dielectric	-0.03120450Eh
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	-1117.85536910	Eh
Nuclear Repulsion	2329.25714217	Eh
Electronic Energy	-3447.11251127	Eh
One Electron Energy	-6148.38391304	Eh
Two Electron Energy	2701.27140177	Eh
Potential Energy	-2230.65492678	Eh
Kinetic Energy	1112.79955768	Eh
Virial Ratio	2.00454333
Dispersion correction	-0.027822442	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.66406	29.71026	-0.95380
y	-2.44504	2.63080	0.18576
z	-0.56857	-0.69833	-1.26690
μ [Debye]			4.05834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8553691	Eh
Final Single Point Energy	-1117.88319154
CPCM Dielectric	-0.0312045	Eh
Nuclear Repulsion	2329.25714217	Eh
Dispersion correction	-0.027822442	Eh

Report data

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