Phenothrin_RS_CONF89_octanol

Title:	Phenothrin_RS_CONF89_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416854
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_CONF89_octanol
O	-1.676718	0.079946	1.418818
O	-0.393541	-1.715479	1.079901
O	3.608021	0.892171	0.020527
C	-3.915976	-1.451212	0.006721
C	-3.218163	-0.687614	-1.065772
C	-2.406545	-1.568071	-0.118082
C	-4.673789	-2.694810	-0.399383
C	-4.561110	-0.730816	1.165119
C	-3.166295	0.796699	-1.089360
C	-1.398959	-1.081801	0.842615
C	-2.168257	1.530964	-1.586796
C	-2.269557	3.023205	-1.673504
C	-0.888043	0.948251	-2.098920
C	-0.722441	0.649172	2.331554
C	0.330417	1.413546	1.582028
C	1.514871	0.789833	1.208732
C	0.101787	2.734987	1.209435
C	2.436195	1.468318	0.422419
C	1.048611	3.417656	0.459983
C	2.212434	2.785558	0.047577
C	3.632978	-0.436924	-0.309008
C	2.607955	-1.042928	-1.027149
C	4.757491	-1.159566	0.063207
C	2.711133	-2.387200	-1.351922
C	4.853234	-2.500560	-0.281697
C	3.829044	-3.122912	-0.981406
H	-3.281438	-1.135627	-2.055115
H	-2.070723	-2.498821	-0.560806
H	-4.198461	-3.208499	-1.236226
H	-5.692587	-2.443437	-0.701900
H	-4.739194	-3.402223	0.429930
H	-5.612026	-0.544782	0.933211
H	-4.109287	0.228671	1.400709
H	-4.531064	-1.344853	2.067323
H	-4.052618	1.313124	-0.730309
H	-2.238731	3.355013	-2.715128
H	-1.428242	3.507987	-1.172707
H	-3.190990	3.400266	-1.229386
H	-0.847237	-0.137117	-2.023455
H	-0.034793	1.359430	-1.551595
H	-0.732905	1.214869	-3.148141
H	-0.287928	-0.121288	2.969041
H	-1.309646	1.317221	2.959867
H	1.706187	-0.227332	1.523345
H	-0.815170	3.229984	1.505319
H	0.874630	4.447755	0.176818
H	2.942281	3.308928	-0.557432
H	1.734294	-0.481054	-1.333332
H	5.550796	-0.674938	0.618648
H	1.908833	-2.858430	-1.905044
H	5.731427	-3.061726	0.010834
H	3.902027	-4.171215	-1.239287

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	1.326204
O1	C14	1.437967
O2	C10	1.211907
O3	C18	1.366250
O3	C21	1.369566
C4	C6	1.519083
C4	C8	1.508991
C4	C7	1.511865
C4	C5	1.490056
C5	C6	1.527103
C5	H27	1.087897
C5	C9	1.485406
C6	C10	1.474662
C6	H28	1.084009
C7	H30	1.092087
C7	H29	1.090926
C7	H31	1.092003
C8	H34	1.091749
C8	H32	1.092160
C8	H33	1.086399
C9	H35	1.086821
C9	C11	1.335166
C11	C13	1.496921
C11	C12	1.498187
C12	H36	1.093630
C12	H38	1.090163
C12	H37	1.092530
C13	H41	1.093626
C13	H39	1.088753
C13	H40	1.093923
C14	H42	1.090321
C14	C15	1.501521
C14	H43	1.088980
C15	C17	1.391871
C15	C16	1.389712
C16	H44	1.081761
C16	C18	1.388333
C17	C19	1.387152
C17	H45	1.083226
C18	C20	1.387695
C19	C20	1.387123
C19	H46	1.082384
C20	H47	1.082880
C21	C23	1.387546
C21	C22	1.390554
C22	C24	1.386791
C22	H48	1.082928
C23	C25	1.387945
C23	H49	1.082918
C24	C26	1.388625
C24	H50	1.082445
C25	H51	1.082453
C25	C26	1.387761
C26	H52	1.082020

Solvation input


CPCM Dielectric	-0.02524318Eh
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	-1117.86255829	Eh
Nuclear Repulsion	2375.25196878	Eh
Electronic Energy	-3493.11452707	Eh
One Electron Energy	-6240.42244042	Eh
Two Electron Energy	2747.30791335	Eh
Potential Energy	-2230.67517873	Eh
Kinetic Energy	1112.81262044	Eh
Virial Ratio	2.00453799
Dispersion correction	-0.030520654	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.77790	22.49380	-1.28410
y	0.56002	0.04876	0.60878
z	-7.12456	6.88898	-0.23558
μ [Debye]			3.66145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86255829	Eh
Final Single Point Energy	-1117.89307895
CPCM Dielectric	-0.02524318	Eh
Nuclear Repulsion	2375.25196878	Eh
Dispersion correction	-0.030520654	Eh

Report data

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