Phenothrin_RR_CONF449_octanol

Title:	Phenothrin_RR_CONF449_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461812
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_CONF449_octanol
O	-0.303712	-1.391711	-1.788272
O	-1.233642	0.127155	-0.440828
O	3.389149	1.952932	1.348333
C	-2.558866	-2.511927	0.704852
C	-3.565883	-1.701591	-0.055854
C	-2.245685	-2.029247	-0.704679
C	-2.786840	-3.995021	0.856807
C	-1.878083	-1.889612	1.897981
C	-4.807747	-2.303485	-0.601854
C	-1.242458	-0.973557	-0.938119
C	-6.014784	-2.214040	-0.036949
C	-7.218949	-2.838779	-0.672485
C	-6.275186	-1.496647	1.251841
C	0.801681	-0.518299	-2.032941
C	1.747886	-0.471451	-0.865751
C	2.112454	0.749737	-0.314069
C	2.271828	-1.651638	-0.344159
C	3.024687	0.788812	0.734587
C	3.161124	-1.600939	0.717171
C	3.551406	-0.383441	1.255953
C	3.533759	3.110721	0.635641
C	4.149424	3.146345	-0.610098
C	3.096930	4.280068	1.242655
C	4.313037	4.366706	-1.249358
C	3.278895	5.494294	0.596857
C	3.880275	5.543812	-0.653149
H	-3.654827	-0.673797	0.284563
H	-2.258557	-2.808130	-1.460236
H	-3.472524	-4.192317	1.683926
H	-1.848828	-4.509224	1.076064
H	-3.211787	-4.450189	-0.037546
H	-2.431732	-2.140785	2.805233
H	-1.822633	-0.804382	1.844728
H	-0.862219	-2.272591	2.019062
H	-4.715021	-2.857393	-1.531946
H	-7.988567	-2.089607	-0.878023
H	-7.677166	-3.575294	-0.006974
H	-6.978462	-3.337445	-1.611584
H	-6.949455	-0.649481	1.098793
H	-5.370475	-1.121573	1.727796
H	-6.772882	-2.158742	1.965241
H	0.456984	0.481123	-2.304252
H	1.296823	-0.945314	-2.905255
H	1.680278	1.663334	-0.704852
H	1.992676	-2.608619	-0.767557
H	3.569825	-2.516968	1.123662
H	4.254169	-0.341905	2.078702
H	4.504035	2.237765	-1.080535
H	2.624712	4.237267	2.216238
H	4.790392	4.394168	-2.220473
H	2.940387	6.404730	1.074593
H	4.015004	6.491911	-1.156868

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	1.429897
O1	C10	1.333738
O2	C10	1.207867
O3	C21	1.367230
O3	C18	1.365537
C4	C7	1.508188
C4	C6	1.522445
C4	C5	1.499800
C4	C8	1.508078
C5	C6	1.507068
C5	H27	1.086350
C5	C9	1.484122
C6	C10	1.474937
C6	H28	1.085215
C7	H29	1.092343
C7	H30	1.091945
C7	H31	1.089782
C8	H32	1.092118
C8	H33	1.087950
C8	H34	1.092389
C9	C11	1.335686
C9	H35	1.086500
C11	C12	1.498071
C11	C13	1.497812
C12	H38	1.090142
C12	H37	1.093308
C12	H36	1.093534
C13	H41	1.093165
C13	H39	1.093505
C13	H40	1.088906
C14	C15	1.503273
C14	H42	1.091453
C14	H43	1.090156
C15	C16	1.388727
C15	C17	1.392629
C16	H44	1.083581
C16	C18	1.390459
C17	H45	1.083053
C17	C19	1.385583
C18	C20	1.386879
C19	C20	1.387410
C19	H46	1.082303
C20	H47	1.082828
C21	C23	1.388041
C21	C22	1.390028
C22	C24	1.387337
C22	H48	1.082856
C23	C25	1.387267
C23	H49	1.082906
C24	H50	1.082445
C24	C26	1.388642
C25	H51	1.082457
C25	C26	1.388029
C26	H52	1.082024

Solvation input


CPCM Dielectric	-0.02546758Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.86977027	Eh
Nuclear Repulsion	2184.63791449	Eh
Electronic Energy	-3302.50768475	Eh
One Electron Energy	-5859.20559116	Eh
Two Electron Energy	2556.69790640	Eh
Potential Energy	-2230.67867985	Eh
Kinetic Energy	1112.80890958	Eh
Virial Ratio	2.00454783
Dispersion correction	-0.023837735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.72658	31.57921	-0.14737
y	-17.25873	16.37335	-0.88538
z	4.04721	-4.63687	-0.58966
μ [Debye]			2.72971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86977027	Eh
Final Single Point Energy	-1117.893608
CPCM Dielectric	-0.02546758	Eh
Nuclear Repulsion	2184.63791449	Eh
Dispersion correction	-0.023837735	Eh

Report data

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