Phenothrin_RS_CONF1096_octanol

Title:	Phenothrin_RS_CONF1096_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462131
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_RS_CONF1096_octanol
O	-0.740678	0.357281	0.538689
O	-2.068747	-0.352572	2.184056
O	4.483223	0.874001	-0.807540
C	-3.487533	-2.043277	-0.019987
C	-4.158809	-0.715151	-0.071480
C	-2.630118	-0.794405	-0.111833
C	-3.513387	-2.880720	-1.277849
C	-3.525829	-2.877336	1.236976
C	-4.901847	-0.149057	1.082129
C	-1.823368	-0.270159	1.003419
C	-5.071429	1.154304	1.317705
C	-5.888284	1.638895	2.476016
C	-4.467784	2.230436	0.469535
C	0.147065	0.949067	1.497981
C	1.231002	1.625663	0.716027
C	2.354490	0.905220	0.327357
C	1.103477	2.960565	0.346399
C	3.337648	1.520213	-0.437115
C	2.098435	3.569258	-0.403799
C	3.215326	2.852552	-0.805824
C	4.438976	-0.429075	-1.221318
C	3.413445	-0.922644	-2.019524
C	5.505292	-1.240403	-0.858839
C	3.459956	-2.243514	-2.441096
C	5.543907	-2.555659	-1.298497
C	4.519852	-3.066207	-2.084156
H	-4.567575	-0.445287	-1.042134
H	-2.191745	-0.609307	-1.085601
H	-2.666411	-3.569109	-1.308984
H	-3.476471	-2.267040	-2.178910
H	-4.427019	-3.477412	-1.322268
H	-3.587808	-2.297802	2.153475
H	-2.639427	-3.511020	1.304534
H	-4.395468	-3.537354	1.207698
H	-5.372522	-0.858538	1.756703
H	-5.284141	2.250038	3.151968
H	-6.311978	0.817715	3.054243
H	-6.711857	2.274241	2.138930
H	-3.815793	1.847824	-0.314057
H	-3.883246	2.921594	1.082721
H	-5.246893	2.830271	-0.009283
H	0.557489	0.177474	2.153063
H	-0.392926	1.669180	2.116379
H	2.457915	-0.130666	0.629467
H	0.229883	3.524096	0.650493
H	2.002792	4.609024	-0.688320
H	3.991118	3.323201	-1.396606
H	2.586080	-0.290669	-2.317185
H	6.299866	-0.841830	-0.240302
H	2.659748	-2.627160	-3.060984
H	6.377702	-3.185088	-1.015187
H	4.549235	-4.094348	-2.420002

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	1.434761
O1	C10	1.334868
O2	C10	1.208680
O3	C18	1.366436
O3	C21	1.367910
C4	C5	1.489020
C4	C8	1.508999
C4	C7	1.511356
C4	C6	1.517655
C5	H27	1.087238
C5	C6	1.531276
C5	C9	1.484379
C6	H28	1.083816
C6	C10	1.472911
C7	H29	1.091887
C7	H30	1.090815
C7	H31	1.092125
C8	H33	1.091709
C8	H32	1.086127
C8	H34	1.092132
C9	C11	1.335292
C9	H35	1.086254
C11	C12	1.497920
C11	C13	1.497277
C12	H36	1.093342
C12	H38	1.093418
C12	H37	1.090046
C13	H40	1.093335
C13	H41	1.093654
C13	H39	1.088807
C14	H42	1.092216
C14	H43	1.092048
C14	C15	1.498050
C15	C16	1.390082
C15	C17	1.390989
C16	C18	1.388968
C16	H44	1.083987
C17	H45	1.083147
C17	C19	1.386811
C18	C20	1.387817
C19	H46	1.082226
C19	C20	1.386628
C20	H47	1.082768
C21	C23	1.388047
C21	C22	1.390128
C22	C24	1.387294
C22	H48	1.082833
C23	C25	1.387331
C23	H49	1.082957
C24	C26	1.388384
C24	H50	1.082487
C25	H51	1.082432
C25	C26	1.388023
C26	H52	1.082003

Solvation input


CPCM Dielectric	-0.02639449Eh
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	-1117.86733482	Eh
Nuclear Repulsion	2202.53141743	Eh
Electronic Energy	-3320.39875225	Eh
One Electron Energy	-5894.62841329	Eh
Two Electron Energy	2574.22966104	Eh
Potential Energy	-2230.66928378	Eh
Kinetic Energy	1112.80194896	Eh
Virial Ratio	2.00455192
Dispersion correction	-0.023521132	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.46223	31.16895	-0.29328
y	-5.08446	5.12255	0.03809
z	2.65420	-3.63965	-0.98545
μ [Debye]			2.61518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86733482	Eh
Final Single Point Energy	-1117.89085596
CPCM Dielectric	-0.02639449	Eh
Nuclear Repulsion	2202.53141743	Eh
Dispersion correction	-0.023521132	Eh

Report data

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