Phenothrin_RR_CONF157_octanol

Title:	Phenothrin_RR_CONF157_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417463
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_CONF157_octanol
O	0.698304	-2.984694	-1.038503
O	0.072151	-2.789582	1.097365
O	1.839890	1.841470	-0.887175
C	-2.855681	-2.730195	-0.030020
C	-2.333075	-1.328508	-0.003322
C	-1.515103	-2.437733	-0.667759
C	-3.956950	-3.103733	-0.994463
C	-2.949006	-3.482321	1.275464
C	-2.856361	-0.229592	-0.833436
C	-0.207170	-2.762563	-0.076934
C	-2.883289	1.067039	-0.504050
C	-3.437301	2.087392	-1.452537
C	-2.402952	1.634178	0.798077
C	2.067402	-3.025306	-0.657625
C	2.596819	-1.662136	-0.297105
C	1.956579	-0.502497	-0.720107
C	3.770791	-1.557672	0.441059
C	2.489585	0.736283	-0.402907
C	4.302605	-0.311085	0.738109
C	3.669105	0.849115	0.317770
C	1.285765	2.754696	-0.040619
C	0.783270	3.904292	-0.643609
C	1.182534	2.581921	1.334340
C	0.190400	4.885087	0.133802
C	0.591780	3.580106	2.099837
C	0.096158	4.733515	1.511993
H	-1.941776	-1.036336	0.965068
H	-1.520688	-2.429001	-1.751926
H	-4.932189	-2.821518	-0.592284
H	-3.967205	-4.183483	-1.155821
H	-3.851056	-2.632195	-1.971020
H	-2.237086	-3.139349	2.022246
H	-2.790604	-4.552183	1.124769
H	-3.949016	-3.355953	1.695873
H	-3.239587	-0.507148	-1.810995
H	-2.671332	2.817582	-1.728130
H	-4.249321	2.655116	-0.989576
H	-3.820284	1.639021	-2.369067
H	-1.770397	0.958814	1.370709
H	-3.249453	1.910293	1.432825
H	-1.836266	2.552036	0.628703
H	2.590078	-3.408565	-1.535607
H	2.235445	-3.734350	0.156114
H	1.044924	-0.537899	-1.303966
H	4.274084	-2.453258	0.785192
H	5.219833	-0.239941	1.308221
H	4.085612	1.821305	0.550158
H	0.860012	4.023703	-1.717378
H	1.547474	1.686791	1.820003
H	-0.196375	5.776447	-0.343440
H	0.518291	3.442658	3.171084
H	-0.360550	5.504737	2.117901

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	1.421670
O1	C10	1.339343
O2	C10	1.207364
O3	C18	1.370422
O3	C21	1.362972
C4	C8	1.509534
C4	C5	1.496181
C4	C6	1.513074
C4	C7	1.510786
C5	H27	1.084555
C5	C6	1.530011
C5	C9	1.473273
C6	C10	1.471488
C6	H28	1.084217
C7	H31	1.089599
C7	H29	1.092009
C7	H30	1.091788
C8	H33	1.091973
C8	H34	1.092123
C8	H32	1.087264
C9	C11	1.338085
C9	H35	1.086058
C11	C13	1.499302
C11	C12	1.499226
C12	H37	1.093627
C12	H38	1.089835
C12	H36	1.093544
C13	H41	1.091918
C13	H40	1.093485
C13	H39	1.088186
C14	H43	1.092315
C14	C15	1.506151
C14	H42	1.091297
C15	C16	1.390540
C15	C17	1.390687
C16	C18	1.385383
C16	H44	1.083171
C17	H45	1.083423
C17	C19	1.387460
C18	C20	1.386858
C19	H46	1.082311
C19	C20	1.387109
C20	H47	1.082883
C21	C22	1.392002
C21	C23	1.389611
C22	H48	1.083110
C22	C24	1.384854
C23	C25	1.389730
C23	H49	1.081808
C24	H50	1.082533
C24	C26	1.389700
C25	C26	1.386201
C25	H51	1.082526
C26	H52	1.081892

Solvation input


CPCM Dielectric	-0.02493795Eh
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	-1117.86883156	Eh
Nuclear Repulsion	2325.93206874	Eh
Electronic Energy	-3443.80090030	Eh
One Electron Energy	-6141.71847614	Eh
Two Electron Energy	2697.91757584	Eh
Potential Energy	-2230.67201245	Eh
Kinetic Energy	1112.80318089	Eh
Virial Ratio	2.00455215
Dispersion correction	-0.027084134	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.53604	23.43256	-0.10348
y	-0.63869	0.71351	0.07483
z	1.43264	-1.75926	-0.32662
μ [Debye]			0.89140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86883156	Eh
Final Single Point Energy	-1117.8959157
CPCM Dielectric	-0.02493795	Eh
Nuclear Repulsion	2325.93206874	Eh
Dispersion correction	-0.027084134	Eh

Report data

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