Phenothrin_RR_CONF95_octanol

Title:	Phenothrin_RR_CONF95_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461897
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_CONF95_octanol
O	0.150181	-2.198607	-0.106642
O	-0.591164	-0.835327	-1.723974
O	3.353835	1.637288	1.041797
C	-2.347845	0.180492	0.716615
C	-3.183675	-0.577925	-0.256987
C	-1.896546	-1.197785	0.250781
C	-2.768517	0.254620	2.164128
C	-1.622536	1.417509	0.244389
C	-4.491100	-1.184664	0.103558
C	-0.744381	-1.366009	-0.649571
C	-5.066651	-2.193863	-0.555771
C	-6.405031	-2.731041	-0.151597
C	-4.441631	-2.863464	-1.740412
C	1.354138	-2.492202	-0.805315
C	2.513778	-1.663748	-0.321038
C	2.347354	-0.365151	0.147050
C	3.790692	-2.214233	-0.378218
C	3.458549	0.376340	0.528988
C	4.890268	-1.466515	0.013933
C	4.734607	-0.164903	0.463530
C	2.397442	2.507179	0.594176
C	2.086251	2.643158	-0.753807
C	1.789113	3.314339	1.545737
C	1.151706	3.593223	-1.139957
C	0.866049	4.268924	1.143019
C	0.539401	4.409968	-0.198431
H	-3.112789	-0.214962	-1.279351
H	-1.998503	-1.979639	0.995102
H	-3.474791	1.071991	2.324318
H	-1.901203	0.440833	2.800845
H	-3.238041	-0.664761	2.514419
H	-0.683640	1.555048	0.785201
H	-2.239662	2.298092	0.434030
H	-1.400953	1.402562	-0.820452
H	-5.017927	-0.754939	0.950997
H	-6.339803	-3.792419	0.103208
H	-7.124724	-2.656149	-0.971277
H	-6.818976	-2.203773	0.708020
H	-5.037003	-2.690267	-2.641384
H	-4.409220	-3.946977	-1.599636
H	-3.427189	-2.523300	-1.943658
H	1.221763	-2.364248	-1.881817
H	1.553706	-3.548616	-0.625423
H	1.363723	0.080424	0.223505
H	3.925001	-3.231579	-0.725581
H	5.880644	-1.901036	-0.028787
H	5.589722	0.423239	0.771824
H	2.566950	2.022800	-1.500004
H	2.044916	3.199300	2.591763
H	0.908355	3.698745	-2.189392
H	0.397528	4.900806	1.886616
H	-0.184001	5.152298	-0.508958

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	1.422622
O1	C10	1.337248
O2	C10	1.208073
O3	C18	1.365257
O3	C21	1.368124
C4	C5	1.490540
C4	C8	1.509729
C4	C7	1.509223
C4	C6	1.523260
C5	H27	1.087196
C5	C9	1.485761
C5	C6	1.516165
C6	H28	1.084299
C6	C10	1.471875
C7	H31	1.090146
C7	H30	1.091933
C7	H29	1.092053
C8	H32	1.092209
C8	H33	1.091895
C8	H34	1.087754
C9	C11	1.335835
C9	H35	1.086445
C11	C12	1.497724
C11	C13	1.497461
C12	H38	1.090093
C12	H36	1.093482
C12	H37	1.093363
C13	H40	1.093101
C13	H39	1.093716
C13	H41	1.089088
C14	C15	1.505199
C14	H42	1.092132
C14	H43	1.090045
C15	C17	1.391694
C15	C16	1.390380
C16	C18	1.389403
C16	H44	1.082549
C17	H45	1.083371
C17	C19	1.386338
C18	C20	1.387643
C19	C20	1.385843
C19	H46	1.082348
C20	H47	1.082672
C21	C22	1.390104
C21	C23	1.388179
C22	H48	1.082925
C22	C24	1.387483
C23	H49	1.082977
C23	C25	1.387610
C24	H50	1.082436
C24	C26	1.388690
C25	H51	1.082462
C25	C26	1.387833
C26	H52	1.082031

Solvation input


CPCM Dielectric	-0.02403486Eh
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	-1117.86889039	Eh
Nuclear Repulsion	2291.56998015	Eh
Electronic Energy	-3409.43887054	Eh
One Electron Energy	-6072.79301056	Eh
Two Electron Energy	2663.35414002	Eh
Potential Energy	-2230.66055030	Eh
Kinetic Energy	1112.79165991	Eh
Virial Ratio	2.00456261
Dispersion correction	-0.026969042	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.19478	28.66190	-0.53288
y	-5.94710	5.31690	-0.63020
z	0.38501	-0.02117	0.36384
μ [Debye]			2.29254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86889039	Eh
Final Single Point Energy	-1117.89585943
CPCM Dielectric	-0.02403486	Eh
Nuclear Repulsion	2291.56998015	Eh
Dispersion correction	-0.026969042	Eh

Report data

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