Bioresmethrin_CONF8_octanol

Title:	Bioresmethrin_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454640
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Bioresmethrin_CONF8_octanol
O	-1.727454	2.165396	1.036756
O	-2.541200	1.866345	-1.023975
O	1.891192	1.947046	-1.343443
C	-4.148525	-0.507670	0.289037
C	-2.888720	-1.001461	-0.329079
C	-2.836042	0.172836	0.640930
C	-5.167944	0.194999	-0.574406
C	-4.770386	-1.302634	1.412178
C	-2.226849	-2.279716	0.036609
C	-2.390438	1.470756	0.109941
C	-0.902672	-2.460028	0.024534
C	-0.285993	-3.773235	0.396285
C	0.068372	-1.375649	-0.333367
C	-0.923212	3.270071	0.590079
C	0.363189	2.759593	0.044071
C	1.519692	2.369189	0.794775
C	0.652682	2.471731	-1.247275
C	2.416957	1.887652	-0.096925
C	3.772627	1.295609	0.048497
C	3.742901	-0.211326	-0.052841
C	3.552638	-0.986087	1.088338
C	3.862392	-0.849382	-1.284227
C	3.485351	-2.369565	1.003474
C	3.793353	-2.233723	-1.372918
C	3.603391	-2.998196	-0.229484
H	-2.755729	-0.698154	-1.365082
H	-2.458666	-0.056084	1.630942
H	-4.730750	0.686465	-1.441221
H	-5.898371	-0.528869	-0.944198
H	-5.714291	0.947593	-0.001519
H	-5.408902	-2.094834	1.014888
H	-4.026671	-1.770120	2.058437
H	-5.393460	-0.661564	2.038777
H	-2.865406	-3.114531	0.312297
H	-1.032650	-4.512533	0.688202
H	0.414016	-3.656694	1.228506
H	0.291213	-4.187042	-0.435082
H	0.602962	-1.030198	0.555686
H	-0.401082	-0.509134	-0.795910
H	0.827069	-1.748177	-1.025479
H	-0.756863	3.874753	1.480678
H	-1.461660	3.881905	-0.134496
H	1.659651	2.445084	1.862235
H	0.103171	2.591685	-2.167930
H	4.168334	1.595087	1.020287
H	4.444142	1.710473	-0.708081
H	3.455487	-0.502240	2.053735
H	4.015573	-0.261307	-2.181785
H	3.341894	-2.957159	1.901655
H	3.889468	-2.716184	-2.337589
H	3.550708	-4.077420	-0.297858

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	1.437579
O1	C10	1.334563
O2	C10	1.210366
O3	C18	1.354165
O3	C17	1.348499
C4	C6	1.519713
C4	C7	1.509468
C4	C5	1.487617
C4	C8	1.510008
C5	H26	1.087651
C5	C9	1.485172
C5	C6	1.524029
C6	H27	1.083947
C6	C10	1.471431
C7	H28	1.088139
C7	H30	1.092288
C7	H29	1.092820
C8	H32	1.090553
C8	H33	1.091704
C8	H31	1.092302
C9	C11	1.336452
C9	H34	1.086589
C11	C13	1.498965
C11	C12	1.497666
C12	H35	1.090538
C12	H36	1.093703
C12	H37	1.093423
C13	H40	1.092436
C13	H38	1.093407
C13	H39	1.088660
C14	H41	1.089256
C14	H42	1.090539
C14	C15	1.487797
C15	C16	1.432994
C15	C17	1.354343
C16	H43	1.079268
C16	C18	1.353548
C17	H44	1.078868
C18	C19	1.486440
C19	C20	1.510631
C19	H45	1.091168
C19	H46	1.093369
C20	C21	1.392388
C20	C22	1.392015
C21	H47	1.084222
C21	C23	1.387711
C22	C24	1.388896
C22	H48	1.083931
C23	C25	1.388991
C23	H49	1.082855
C24	C25	1.388505
C24	H50	1.082865
C25	H51	1.082670

Solvation input


CPCM Dielectric	-0.02328267Eh
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	-1079.75216024	Eh
Nuclear Repulsion	2217.37636846	Eh
Electronic Energy	-3297.12852871	Eh
One Electron Energy	-5874.19253209	Eh
Two Electron Energy	2577.06400338	Eh
Potential Energy	-2154.60488469	Eh
Kinetic Energy	1074.85272445	Eh
Virial Ratio	2.00455824
Dispersion correction	-0.028724323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.51820	12.17027	0.65208
y	-16.23301	15.85043	-0.38258
z	4.15679	-3.07717	1.07961
μ [Debye]			3.35010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75216024	Eh
Final Single Point Energy	-1079.78088457
CPCM Dielectric	-0.02328267	Eh
Nuclear Repulsion	2217.37636846	Eh
Dispersion correction	-0.028724323	Eh

Report data

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