Phenothrin_RS_CONF319_octanol

Title:	Phenothrin_RS_CONF319_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462227
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_CONF319_octanol
O	-1.230712	1.224045	-1.146774
O	-1.394851	1.089348	1.076537
O	3.842349	0.753621	-1.144152
C	-1.682651	-1.977401	0.626875
C	-3.071768	-1.451289	0.490239
C	-1.926421	-0.804123	-0.302304
C	-1.371711	-3.275563	-0.081604
C	-0.907988	-1.821819	1.911107
C	-3.786463	-0.750600	1.579478
C	-1.495741	0.570092	-0.008653
C	-5.038940	-0.289667	1.496748
C	-5.715546	0.329838	2.681434
C	-5.877515	-0.350654	0.255919
C	-0.728788	2.552286	-1.046498
C	0.715991	2.591322	-0.631229
C	1.597944	1.604215	-1.055337
C	1.190231	3.657793	0.125312
C	2.939761	1.686280	-0.709263
C	2.537598	3.739741	0.443595
C	3.421404	2.751407	0.036743
C	3.557071	-0.576982	-1.006706
C	3.979589	-1.423237	-2.022864
C	2.923191	-1.086812	0.120768
C	3.769528	-2.789790	-1.906899
C	2.716800	-2.455450	0.220106
C	3.134362	-3.312865	-0.789085
H	-3.713448	-2.038430	-0.158679
H	-1.915452	-1.045386	-1.358756
H	-1.947412	-3.386768	-1.001437
H	-1.604254	-4.128429	0.559560
H	-0.312841	-3.334097	-0.342857
H	0.164650	-1.826574	1.708663
H	-1.119472	-2.669017	2.566754
H	-1.128583	-0.914879	2.465977
H	-3.271445	-0.643859	2.528065
H	-6.012524	1.360879	2.471178
H	-5.077283	0.336350	3.565048
H	-6.633615	-0.208259	2.934186
H	-6.696960	-1.066155	0.373146
H	-5.318148	-0.628063	-0.635956
H	-6.343526	0.618857	0.062175
H	-1.342653	3.157916	-0.376626
H	-0.839535	2.964524	-2.050621
H	1.247315	0.774820	-1.658480
H	0.506171	4.425941	0.464791
H	2.903062	4.572328	1.030681
H	4.471536	2.803885	0.294814
H	4.472092	-1.013308	-2.895860
H	2.600111	-0.432195	0.920821
H	4.100186	-3.446287	-2.701476
H	2.231698	-2.852594	1.102526
H	2.969972	-4.378787	-0.701945

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	1.339110
O1	C14	1.423449
O2	C10	1.207246
O3	C18	1.368812
O3	C21	1.367764
C4	C5	1.491680
C4	C8	1.507833
C4	C6	1.516370
C4	C7	1.511241
C5	C9	1.479255
C5	C6	1.535828
C5	H27	1.085165
C6	H28	1.083706
C6	C10	1.469756
C7	H29	1.090821
C7	H30	1.092038
C7	H31	1.092193
C8	H34	1.085856
C8	H33	1.091945
C8	H32	1.091585
C9	H35	1.084645
C9	C11	1.337162
C11	C12	1.498353
C11	C13	1.498861
C12	H37	1.090044
C12	H36	1.093366
C12	H38	1.093747
C13	H41	1.093003
C13	H40	1.088709
C13	H39	1.094154
C14	H43	1.091086
C14	C15	1.503781
C14	H42	1.091946
C15	C16	1.389996
C15	C17	1.390906
C16	C18	1.388155
C16	H44	1.083798
C17	C19	1.386873
C17	H45	1.083160
C18	C20	1.386723
C19	C20	1.386883
C19	H46	1.082329
C20	H47	1.082650
C21	C22	1.388253
C21	C23	1.390298
C22	H48	1.082923
C22	C24	1.387458
C23	H49	1.083046
C23	C25	1.387673
C24	C26	1.388003
C24	H50	1.082440
C25	H51	1.082457
C25	C26	1.388519
C26	H52	1.082038

Solvation input


CPCM Dielectric	-0.02621036Eh
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	-1117.86694388	Eh
Nuclear Repulsion	2298.02503140	Eh
Electronic Energy	-3415.89197528	Eh
One Electron Energy	-6085.96339333	Eh
Two Electron Energy	2670.07141806	Eh
Potential Energy	-2230.67278729	Eh
Kinetic Energy	1112.80584342	Eh
Virial Ratio	2.00454805
Dispersion correction	-0.026146250	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.03914	25.24855	-0.79060
y	-12.24186	11.68304	-0.55882
z	8.93326	-9.55873	-0.62547
μ [Debye]			2.92973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86694388	Eh
Final Single Point Energy	-1117.89309013
CPCM Dielectric	-0.02621036	Eh
Nuclear Repulsion	2298.0250314	Eh
Dispersion correction	-0.026146250	Eh

Report data

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