Phenothrin_RS_CONF1010_octanol

Title:	Phenothrin_RS_CONF1010_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410238
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_CONF1010_octanol
O	-0.692095	0.686689	0.567950
O	-2.609512	0.775102	1.702078
O	4.286413	0.755116	-0.176272
C	-2.848382	-2.268890	1.071696
C	-3.414678	-1.602025	-0.133064
C	-2.048067	-1.168369	0.399447
C	-2.273375	-3.655234	0.894463
C	-3.478452	-2.066406	2.427438
C	-4.609611	-0.722612	-0.071944
C	-1.855043	0.172403	0.976261
C	-4.815673	0.344157	-0.847946
C	-6.075117	1.149090	-0.751200
C	-3.820262	0.836821	-1.852581
C	-0.324816	1.974061	1.056609
C	1.039352	2.308866	0.527008
C	2.018191	1.328235	0.403910
C	1.342869	3.627822	0.207794
C	3.280183	1.672058	-0.061291
C	2.616865	3.962668	-0.226880
C	3.590390	2.987891	-0.375896
C	4.019257	-0.520668	-0.591983
C	3.141005	-0.793061	-1.634705
C	4.714024	-1.546411	0.033228
C	2.956080	-2.107482	-2.037959
C	4.528181	-2.855079	-0.389414
C	3.644384	-3.143239	-1.419932
H	-3.320979	-2.166606	-1.057831
H	-1.203483	-1.509173	-0.188275
H	-1.503128	-3.858897	1.641095
H	-1.823615	-3.788679	-0.090629
H	-3.052925	-4.411699	1.007034
H	-4.223738	-2.845876	2.599564
H	-3.975981	-1.108207	2.546429
H	-2.729529	-2.151958	3.217187
H	-5.382929	-1.000336	0.638874
H	-6.617010	1.147955	-1.700822
H	-5.854426	2.195363	-0.523255
H	-6.747490	0.772157	0.019670
H	-2.953961	0.186311	-1.958097
H	-3.459611	1.832947	-1.580353
H	-4.282020	0.938245	-2.838326
H	-0.314672	1.968858	2.150573
H	-1.049931	2.726710	0.737434
H	1.800039	0.301196	0.668982
H	0.583131	4.394607	0.297832
H	2.850748	4.990914	-0.470414
H	4.581017	3.241627	-0.731702
H	2.605492	0.005350	-2.132858
H	5.399940	-1.319132	0.839779
H	2.269166	-2.319162	-2.847296
H	5.075743	-3.652323	0.096633
H	3.495842	-4.165359	-1.742458

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	1.425134
O1	C10	1.335536
O2	C10	1.208007
O3	C18	1.366200
O3	C21	1.368142
C4	C8	1.508650
C4	C6	1.517751
C4	C7	1.511289
C4	C5	1.488908
C5	C6	1.529461
C5	H27	1.087532
C5	C9	1.484913
C6	H28	1.083922
C6	C10	1.472291
C7	H31	1.092067
C7	H30	1.091099
C7	H29	1.091888
C8	H33	1.086204
C8	H32	1.092086
C8	H34	1.091746
C9	H35	1.086468
C9	C11	1.335154
C11	C12	1.497824
C11	C13	1.497616
C12	H37	1.093321
C12	H38	1.090140
C12	H36	1.093358
C13	H40	1.093821
C13	H39	1.088473
C13	H41	1.093252
C14	H43	1.092769
C14	H42	1.094023
C14	C15	1.501175
C15	C17	1.390563
C15	C16	1.391013
C16	C18	1.388254
C16	H44	1.082895
C17	H45	1.083175
C17	C19	1.387130
C18	C20	1.388028
C19	C20	1.385694
C19	H46	1.082266
C20	H47	1.082738
C21	C23	1.387710
C21	C22	1.390250
C22	C24	1.387268
C22	H48	1.082770
C23	H49	1.082895
C23	C25	1.387723
C24	H50	1.082444
C24	C26	1.388709
C25	H51	1.082434
C25	C26	1.387840
C26	H52	1.082043

Solvation input


CPCM Dielectric	-0.02543607Eh
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	-1117.86694313	Eh
Nuclear Repulsion	2239.59925644	Eh
Electronic Energy	-3357.46619958	Eh
One Electron Energy	-5968.71637427	Eh
Two Electron Energy	2611.25017469	Eh
Potential Energy	-2230.66957764	Eh
Kinetic Energy	1112.80263451	Eh
Virial Ratio	2.00455095
Dispersion correction	-0.024158477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.08861	28.11050	0.02189
y	-9.02137	8.50648	-0.51489
z	-1.51346	0.71931	-0.79414
μ [Debye]			2.40633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86694313	Eh
Final Single Point Energy	-1117.89110161
CPCM Dielectric	-0.02543607	Eh
Nuclear Repulsion	2239.59925644	Eh
Dispersion correction	-0.024158477	Eh

Report data

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