Bioresmethrin_CONF720_octanol

Title:	Bioresmethrin_CONF720_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454631
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_CONF720_octanol
O	-0.971565	0.071014	0.852278
O	-1.955978	-0.836308	2.637260
O	2.352584	1.157215	-1.300033
C	-4.014535	-1.701682	0.363334
C	-4.585885	-0.653193	1.254963
C	-3.219594	-0.431926	0.642177
C	-3.589459	-3.017996	0.964408
C	-4.534023	-1.832380	-1.047898
C	-5.738842	0.194273	0.853539
C	-2.019772	-0.437112	1.497577
C	-5.921487	1.463807	1.225675
C	-7.135247	2.234440	0.806304
C	-4.952972	2.218715	2.081800
C	0.273645	0.139315	1.543567
C	1.302378	0.582639	0.566932
C	2.675765	0.857018	0.865126
C	1.166929	0.782713	-0.763576
C	3.263380	1.199688	-0.305906
C	4.662482	1.541154	-0.671508
C	5.337899	0.414367	-1.417183
C	6.044621	-0.563492	-0.722653
C	5.234783	0.310493	-2.801448
C	6.640115	-1.621466	-1.395199
C	5.826886	-0.748386	-3.476742
C	6.531399	-1.717835	-2.775964
H	-4.547625	-0.902352	2.313158
H	-3.170631	0.258889	-0.192388
H	-4.425053	-3.720629	0.935924
H	-2.768185	-3.463418	0.398917
H	-3.275353	-2.933824	2.003195
H	-5.419533	-2.471257	-1.077413
H	-4.803331	-0.871681	-1.487664
H	-3.779773	-2.287923	-1.692605
H	-6.500704	-0.276894	0.238310
H	-7.703802	2.575083	1.675827
H	-7.803285	1.643980	0.179151
H	-6.857178	3.133637	0.249704
H	-4.580686	3.103254	1.557434
H	-4.092718	1.626504	2.389339
H	-5.444492	2.584728	2.987230
H	0.538071	-0.838039	1.957050
H	0.203802	0.839300	2.381455
H	3.159067	0.801309	1.828195
H	0.335307	0.709934	-1.445795
H	5.207078	1.759493	0.248149
H	4.680496	2.453574	-1.273783
H	6.132775	-0.495760	0.355618
H	4.692639	1.065235	-3.359054
H	7.190844	-2.370473	-0.840181
H	5.738867	-0.815028	-4.553752
H	6.995346	-2.542064	-3.302521

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	1.425866
O1	C10	1.331668
O2	C10	1.209258
O3	C18	1.348941
O3	C17	1.354184
C4	C6	1.523799
C4	C8	1.509479
C4	C7	1.508198
C4	C5	1.490226
C5	C6	1.513677
C5	H26	1.087805
C5	C9	1.486153
C6	H27	1.084491
C6	C10	1.473536
C7	H28	1.092118
C7	H30	1.088497
C7	H29	1.092095
C8	H32	1.090350
C8	H31	1.092320
C8	H33	1.091815
C9	C11	1.335500
C9	H34	1.086710
C11	C13	1.496949
C11	C12	1.497652
C12	H37	1.093472
C12	H36	1.090064
C12	H35	1.093326
C13	H38	1.093602
C13	H39	1.088729
C13	H40	1.093326
C14	H41	1.093668
C14	H42	1.094035
C14	C15	1.486151
C15	C16	1.431920
C15	C17	1.352268
C16	C18	1.354264
C16	H43	1.078975
C17	H44	1.078107
C18	C19	1.485850
C19	C20	1.510585
C19	H46	1.093421
C19	H45	1.090883
C20	C22	1.391981
C20	C21	1.392134
C21	H47	1.083987
C21	C23	1.387891
C22	C24	1.388464
C22	H48	1.083734
C23	H49	1.082755
C23	C25	1.388387
C24	C25	1.388258
C24	H50	1.082654
C25	H51	1.082526

Solvation input


CPCM Dielectric	-0.02477395Eh
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	-1079.75335396	Eh
Nuclear Repulsion	2013.93003803	Eh
Electronic Energy	-3093.68339200	Eh
One Electron Energy	-5466.74505296	Eh
Two Electron Energy	2373.06166097	Eh
Potential Energy	-2154.61007941	Eh
Kinetic Energy	1074.85672544	Eh
Virial Ratio	2.00455561
Dispersion correction	-0.021816175	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.38130	28.43544	0.05414
y	-1.00590	1.46246	0.45655
z	1.99619	-2.53414	-0.53795
μ [Debye]			1.79869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75335396	Eh
Final Single Point Energy	-1079.77517014
CPCM Dielectric	-0.02477395	Eh
Nuclear Repulsion	2013.93003803	Eh
Dispersion correction	-0.021816175	Eh

Report data

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