Phenothrin_RR_CONF423_octanol

Title:	Phenothrin_RR_CONF423_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461809
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_CONF423_octanol
O	-0.093920	-2.520104	-1.198713
O	-0.490070	-2.345715	0.992207
O	3.201306	1.912968	1.078911
C	-3.055580	-4.042586	0.320835
C	-3.404380	-2.596623	0.362921
C	-2.229959	-3.058863	-0.493207
C	-3.904095	-4.984875	-0.498620
C	-2.481383	-4.692923	1.555372
C	-4.608796	-2.020454	-0.283950
C	-0.877195	-2.619610	-0.119070
C	-4.756825	-0.727380	-0.586976
C	-6.015634	-0.209279	-1.212050
C	-3.698113	0.304309	-0.343472
C	1.201148	-1.957377	-1.016623
C	1.153473	-0.484244	-0.711484
C	2.182792	0.080812	0.030750
C	0.134053	0.328947	-1.196494
C	2.184803	1.442220	0.297734
C	0.137539	1.685749	-0.906477
C	1.154447	2.255733	-0.156214
C	3.734776	3.151054	0.848761
C	3.979817	3.627902	-0.433928
C	4.086672	3.902096	1.961533
C	4.573657	4.871736	-0.591548
C	4.692577	5.138372	1.788238
C	4.932295	5.632446	0.513523
H	-3.086700	-2.092296	1.271776
H	-2.409198	-3.092511	-1.561804
H	-4.776440	-5.313042	0.070699
H	-3.333018	-5.875986	-0.766579
H	-4.261295	-4.535830	-1.425425
H	-1.792530	-5.497909	1.290881
H	-3.288608	-5.133428	2.144365
H	-1.952405	-3.996062	2.201174
H	-5.427135	-2.699603	-0.505122
H	-5.807597	0.271272	-2.171855
H	-6.482524	0.552586	-0.581924
H	-6.747850	-0.998717	-1.382312
H	-2.785956	-0.101859	0.090277
H	-4.066002	1.086059	0.326719
H	-3.431252	0.805171	-1.278101
H	1.712676	-2.129977	-1.964649
H	1.756088	-2.494544	-0.244326
H	2.984578	-0.539306	0.415894
H	-0.669916	-0.083902	-1.792165
H	-0.666774	2.313315	-1.268363
H	1.134428	3.313658	0.072179
H	3.717351	3.040060	-1.304637
H	3.894336	3.515765	2.954807
H	4.760253	5.244451	-1.590622
H	4.971035	5.719419	2.658034
H	5.396931	6.600678	0.381436

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	1.423734
O1	C10	1.337554
O2	C10	1.208230
O3	C18	1.365694
O3	C21	1.367632
C4	C5	1.488033
C4	C8	1.508881
C4	C6	1.520535
C4	C7	1.509766
C5	H27	1.086869
C5	C9	1.483587
C5	C6	1.525085
C6	C10	1.470677
C6	H28	1.084047
C7	H30	1.091792
C7	H31	1.090046
C7	H29	1.092155
C8	H34	1.087425
C8	H32	1.092006
C8	H33	1.092048
C9	C11	1.336330
C9	H35	1.086204
C11	C12	1.497914
C11	C13	1.498181
C12	H37	1.093382
C12	H36	1.093359
C12	H38	1.090111
C13	H39	1.088642
C13	H40	1.093449
C13	H41	1.093439
C14	H43	1.092222
C14	C15	1.505159
C14	H42	1.090965
C15	C17	1.391306
C15	C16	1.389135
C16	C18	1.387341
C16	H44	1.084317
C17	C19	1.387456
C17	H45	1.082421
C18	C20	1.389066
C19	H46	1.082460
C19	C20	1.386318
C20	H47	1.082483
C21	C23	1.387860
C21	C22	1.390223
C22	C24	1.387304
C22	H48	1.082858
C23	C25	1.387635
C23	H49	1.082976
C24	C26	1.388698
C24	H50	1.082536
C25	C26	1.387974
C25	H51	1.082451
C26	H52	1.082038

Solvation input


CPCM Dielectric	-0.02560354Eh
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	-1117.86874570	Eh
Nuclear Repulsion	2194.53498559	Eh
Electronic Energy	-3312.40373129	Eh
One Electron Energy	-5878.78606899	Eh
Two Electron Energy	2566.38233770	Eh
Potential Energy	-2230.67514423	Eh
Kinetic Energy	1112.80639852	Eh
Virial Ratio	2.00454917
Dispersion correction	-0.024719771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.74821	28.18692	-0.56129
y	-11.48083	11.80437	0.32353
z	-3.66787	2.37784	-1.29003
μ [Debye]			3.66927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8687457	Eh
Final Single Point Energy	-1117.89346548
CPCM Dielectric	-0.02560354	Eh
Nuclear Repulsion	2194.53498559	Eh
Dispersion correction	-0.024719771	Eh

Report data

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