Phenothrin_RS_CONF222_octanol

Title:	Phenothrin_RS_CONF222_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410185
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_RS_CONF222_octanol
O	-0.907117	-1.494936	1.388887
O	-2.503582	-0.039331	1.957359
O	3.343551	1.251352	-0.300704
C	-4.231341	-1.343231	-0.266868
C	-3.353448	-0.387502	-0.997733
C	-2.738366	-1.390446	-0.012051
C	-4.765717	-2.521051	-1.049060
C	-5.199414	-0.852594	0.781424
C	-3.366195	1.072619	-0.730741
C	-2.085228	-0.888721	1.207779
C	-2.324687	1.889568	-0.906767
C	-2.435599	3.361495	-0.654116
C	-0.974601	1.422517	-1.354178
C	-0.056312	-1.014547	2.438215
C	0.669118	0.230806	2.010334
C	1.681269	0.125376	1.057129
C	0.326846	1.474945	2.522725
C	2.339217	1.266028	0.619511
C	1.002370	2.608753	2.087397
C	2.002305	2.514160	1.135971
C	3.598377	0.103244	-1.009500
C	2.733602	-0.305851	-2.015313
C	4.754655	-0.606438	-0.728474
C	3.036151	-1.447418	-2.743219
C	5.050386	-1.743601	-1.468601
C	4.190944	-2.170287	-2.470809
H	-3.135570	-0.655347	-2.028633
H	-2.215395	-2.218062	-0.477221
H	-4.978407	-3.365996	-0.390987
H	-4.060528	-2.862208	-1.808485
H	-5.694773	-2.254996	-1.557595
H	-4.875066	0.043996	1.300779
H	-5.376972	-1.624901	1.532257
H	-6.159372	-0.629654	0.310554
H	-4.306722	1.501826	-0.397468
H	-1.727259	3.678650	0.116184
H	-3.435878	3.650045	-0.330877
H	-2.192200	3.936344	-1.551860
H	-0.205539	1.749186	-0.649763
H	-0.713722	1.866576	-2.319210
H	-0.902730	0.340876	-1.454840
H	0.645642	-1.828455	2.616233
H	-0.620101	-0.851347	3.357498
H	1.947236	-0.851999	0.672565
H	-0.458940	1.562271	3.261565
H	0.741655	3.580056	2.487645
H	2.524214	3.398464	0.791675
H	1.835615	0.261779	-2.228774
H	5.418083	-0.269782	0.058427
H	2.365308	-1.771090	-3.528527
H	5.954104	-2.299291	-1.254078
H	4.423045	-3.058725	-3.043464

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	C10	1.337252
O1	C14	1.433782
O2	C10	1.207623
O3	C21	1.373128
O3	C18	1.362240
C4	C5	1.489388
C4	C6	1.515300
C4	C8	1.508909
C4	C7	1.511503
C5	C9	1.484386
C5	H27	1.087183
C5	C6	1.534859
C6	C10	1.471836
C6	H28	1.083896
C7	H30	1.091057
C7	H31	1.092034
C7	H29	1.091892
C8	H34	1.092218
C8	H33	1.091666
C8	H32	1.085728
C9	C11	1.335339
C9	H35	1.086223
C11	C12	1.497566
C11	C13	1.497012
C12	H37	1.090093
C12	H36	1.093478
C12	H38	1.093453
C13	H40	1.093862
C13	H41	1.088690
C13	H39	1.092872
C14	H43	1.090676
C14	H42	1.089438
C14	C15	1.503408
C15	C17	1.388372
C15	C16	1.394333
C16	C18	1.387621
C16	H44	1.083462
C17	H45	1.082114
C17	C19	1.389735
C18	C20	1.392147
C19	C20	1.383484
C19	H46	1.082405
C20	H47	1.083015
C21	C23	1.385497
C21	C22	1.388112
C22	C24	1.387284
C22	H48	1.083582
C23	H49	1.082907
C23	C25	1.388663
C24	C26	1.389350
C24	H50	1.082360
C25	H51	1.082367
C25	C26	1.387488
C26	H52	1.082186

Solvation input


CPCM Dielectric	-0.02504421Eh
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	-1117.86639971	Eh
Nuclear Repulsion	2334.98069458	Eh
Electronic Energy	-3452.84709429	Eh
One Electron Energy	-6159.96043287	Eh
Two Electron Energy	2707.11333858	Eh
Potential Energy	-2230.67490384	Eh
Kinetic Energy	1112.80850414	Eh
Virial Ratio	2.00454516
Dispersion correction	-0.028653260	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.67862	22.07893	0.40031
y	0.03312	-0.99738	-0.96426
z	-6.87495	6.07374	-0.80122
μ [Debye]			3.34515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86639971	Eh
Final Single Point Energy	-1117.89505297
CPCM Dielectric	-0.02504421	Eh
Nuclear Repulsion	2334.98069458	Eh
Dispersion correction	-0.028653260	Eh

Report data

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