Phenothrin_RS_CONF1_octanol

Title:	Phenothrin_RS_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410240
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_CONF1_octanol
O	-2.008220	1.392080	-1.756043
O	-1.013192	-0.570975	-1.376921
O	3.415235	0.938823	0.000775
C	-3.696605	-1.557254	-0.224224
C	-3.141907	-0.716726	0.875055
C	-3.227647	-0.158457	-0.556357
C	-5.198501	-1.729717	-0.250977
C	-2.967538	-2.784209	-0.716013
C	-1.844408	-0.988172	1.538841
C	-1.974527	0.151018	-1.261238
C	-1.223042	-0.112832	2.335443
C	0.033304	-0.466759	3.069358
C	-1.749696	1.269806	2.587016
C	-0.800488	1.916260	-2.323452
C	0.211256	2.202988	-1.250194
C	1.374243	1.450976	-1.166786
C	-0.040330	3.191198	-0.301221
C	2.258183	1.658420	-0.116240
C	0.864366	3.412213	0.725188
C	2.011738	2.637801	0.833973
C	3.405314	-0.419931	-0.147900
C	4.595674	-1.002686	-0.565354
C	2.297919	-1.209377	0.142559
C	4.675937	-2.381205	-0.692516
C	2.391589	-2.586788	-0.000361
C	3.574710	-3.180757	-0.416776
H	-3.884698	-0.260021	1.523322
H	-4.009638	0.576706	-0.707754
H	-5.499880	-2.563893	0.385936
H	-5.551723	-1.939584	-1.262678
H	-5.719255	-0.838981	0.103723
H	-1.886980	-2.732250	-0.624914
H	-3.200125	-2.971743	-1.765998
H	-3.304023	-3.654353	-0.148330
H	-1.405617	-1.972422	1.407764
H	-0.098377	-0.336257	4.147471
H	0.857517	0.191045	2.780840
H	0.343036	-1.496736	2.891829
H	-2.384295	1.289442	3.478150
H	-2.339751	1.657263	1.756673
H	-0.934080	1.970965	2.770944
H	-1.111206	2.832736	-2.823855
H	-0.400137	1.239986	-3.080934
H	1.574793	0.688277	-1.909249
H	-0.942456	3.787725	-0.363456
H	0.670820	4.183670	1.459197
H	2.710919	2.794560	1.645819
H	5.452617	-0.378028	-0.785253
H	1.365880	-0.770452	0.473825
H	5.606179	-2.829654	-1.017062
H	1.524971	-3.196702	0.221551
H	3.638401	-4.255449	-0.525014

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	1.336489
O1	C14	1.433644
O2	C10	1.207817
O3	C18	1.367582
O3	C21	1.366900
C4	C5	1.490836
C4	C8	1.509574
C4	C7	1.512002
C4	C6	1.512239
C5	H27	1.086539
C5	C9	1.482497
C5	C6	1.538816
C6	C10	1.470694
C6	H28	1.083926
C7	H30	1.091947
C7	H29	1.091942
C7	H31	1.091058
C8	H32	1.085635
C8	H33	1.091666
C8	H34	1.092079
C9	H35	1.085572
C9	C11	1.336746
C11	C13	1.500780
C11	C12	1.497431
C12	H38	1.090093
C12	H37	1.093287
C12	H36	1.093937
C13	H41	1.091184
C13	H40	1.089843
C13	H39	1.094176
C14	H43	1.091516
C14	H42	1.089439
C14	C15	1.502572
C15	C17	1.392984
C15	C16	1.387450
C16	H44	1.083135
C16	C18	1.388535
C17	C19	1.385943
C17	H45	1.083305
C18	C20	1.386660
C19	C20	1.388528
C19	H46	1.082301
C20	H47	1.082830
C21	C22	1.389542
C21	C23	1.390653
C22	H48	1.083007
C22	C24	1.386696
C23	C25	1.387970
C23	H49	1.082169
C24	H50	1.082491
C24	C26	1.388530
C25	H51	1.082713
C25	C26	1.387795
C26	H52	1.082005

Solvation input


CPCM Dielectric	-0.02441499Eh
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	-1117.86500721	Eh
Nuclear Repulsion	2385.19312340	Eh
Electronic Energy	-3503.05813062	Eh
One Electron Energy	-6260.74908705	Eh
Two Electron Energy	2757.69095643	Eh
Potential Energy	-2230.67354461	Eh
Kinetic Energy	1112.80853740	Eh
Virial Ratio	2.00454388
Dispersion correction	-0.030352987	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.39243	17.20625	-1.18618
y	-8.55856	9.08206	0.52350
z	10.38135	-10.05154	0.32981
μ [Debye]			3.40056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86500721	Eh
Final Single Point Energy	-1117.8953602
CPCM Dielectric	-0.02441499	Eh
Nuclear Repulsion	2385.1931234	Eh
Dispersion correction	-0.030352987	Eh

Report data

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