Phenothrin_RR_CONF15_octanol

Title:	Phenothrin_RR_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417465
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_CONF15_octanol
O	0.417933	-2.370240	-1.151800
O	0.241488	-2.219305	1.069490
O	2.649363	2.103296	-0.240449
C	-2.835361	-2.297804	0.527112
C	-2.416747	-0.865481	0.590252
C	-1.670458	-1.815746	-0.323216
C	-4.076259	-2.654057	-0.256437
C	-2.615583	-3.185378	1.726495
C	-3.279588	0.220083	0.059694
C	-0.267500	-2.151313	-0.023660
C	-3.006436	1.083656	-0.922121
C	-4.006177	2.122680	-1.332441
C	-1.726685	1.117840	-1.698951
C	1.799590	-2.688729	-1.042102
C	2.654944	-1.543414	-0.569271
C	2.225305	-0.226305	-0.648172
C	3.925217	-1.820387	-0.070927
C	3.042994	0.794166	-0.180509
C	4.749906	-0.788900	0.348515
C	4.309201	0.526555	0.313650
C	1.426993	2.486423	0.233984
C	0.732059	1.784924	1.213680
C	0.913969	3.671481	-0.279964
C	-0.486625	2.275795	1.662241
C	-0.299647	4.153432	0.187204
C	-1.010656	3.456575	1.155081
H	-1.872041	-0.608687	1.497505
H	-1.888882	-1.734134	-1.381535
H	-4.968782	-2.553856	0.364908
H	-4.029959	-3.689528	-0.599820
H	-4.210698	-2.020618	-1.133258
H	-3.509949	-3.175900	2.353512
H	-1.781651	-2.870136	2.348814
H	-2.439654	-4.220571	1.426340
H	-4.240347	0.314783	0.561104
H	-3.606217	3.128794	-1.178512
H	-4.941688	2.042081	-0.778803
H	-4.237961	2.043800	-2.398164
H	-1.886446	0.773164	-2.724947
H	-0.936313	0.512881	-1.263167
H	-1.356605	2.142670	-1.775826
H	2.094245	-2.984041	-2.050113
H	1.943714	-3.557511	-0.395273
H	1.253136	0.017648	-1.058383
H	4.268519	-2.846100	-0.007098
H	5.738106	-1.010180	0.730565
H	4.938426	1.334116	0.665789
H	1.123068	0.865736	1.630964
H	1.467176	4.212286	-1.037901
H	-1.025733	1.725549	2.422865
H	-0.693396	5.077829	-0.215680
H	-1.961536	3.830020	1.511585

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	1.422127
O1	C10	1.338076
O2	C10	1.207754
O3	C21	1.366039
O3	C18	1.368342
C4	C5	1.493577
C4	C8	1.508181
C4	C6	1.520670
C4	C7	1.510196
C5	C9	1.484734
C5	H27	1.088924
C5	C6	1.514719
C6	H28	1.083701
C6	C10	1.473306
C7	H30	1.091905
C7	H29	1.092111
C7	H31	1.090016
C8	H32	1.092305
C8	H34	1.092094
C8	H33	1.087245
C9	C11	1.335789
C9	H35	1.087859
C11	C12	1.499138
C11	C13	1.497463
C12	H36	1.093585
C12	H38	1.093486
C12	H37	1.090042
C13	H40	1.086541
C13	H39	1.094072
C13	H41	1.092312
C14	H42	1.090925
C14	H43	1.092676
C14	C15	1.505638
C15	C17	1.392356
C15	C16	1.387657
C16	H44	1.083004
C16	C18	1.388771
C17	H45	1.083521
C17	C19	1.385644
C18	C20	1.385312
C19	H46	1.082343
C19	C20	1.387753
C20	H47	1.082627
C21	C22	1.390985
C21	C23	1.389856
C22	H48	1.082553
C22	C24	1.388291
C23	H49	1.083040
C23	C25	1.386862
C24	C26	1.387826
C24	H50	1.082570
C25	H51	1.082526
C25	C26	1.388499
C26	H52	1.082002

Solvation input


CPCM Dielectric	-0.02457348Eh
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	-1117.86755804	Eh
Nuclear Repulsion	2387.73095608	Eh
Electronic Energy	-3505.59851413	Eh
One Electron Energy	-6265.22614428	Eh
Two Electron Energy	2759.62763015	Eh
Potential Energy	-2230.66902139	Eh
Kinetic Energy	1112.80146335	Eh
Virial Ratio	2.00455256
Dispersion correction	-0.031047447	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.26235	24.55605	-0.70631
y	-3.14572	2.76920	-0.37652
z	-2.36225	1.53379	-0.82846
μ [Debye]			2.92802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86755804	Eh
Final Single Point Energy	-1117.89860549
CPCM Dielectric	-0.02457348	Eh
Nuclear Repulsion	2387.73095608	Eh
Dispersion correction	-0.031047447	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License