Bioresmethrin_CONF114_octanol

Title:	Bioresmethrin_CONF114_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454451
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_CONF114_octanol
O	-1.784727	1.998249	0.321409
O	-2.494973	0.906545	-1.494918
O	1.833293	0.174728	-1.477249
C	-4.898712	0.082860	0.374055
C	-3.878160	-1.000261	0.339030
C	-3.442443	0.421781	0.650343
C	-5.555311	0.516197	-0.913495
C	-5.813804	0.188087	1.570414
C	-3.760395	-2.043086	1.390345
C	-2.561375	1.113213	-0.305131
C	-2.599029	-2.533619	1.831166
C	-2.546219	-3.582478	2.898730
C	-1.267203	-2.064688	1.325530
C	-0.707688	2.588229	-0.421430
C	0.406449	1.618115	-0.584676
C	1.245378	1.087543	0.449861
C	0.810524	1.017107	-1.726902
C	2.091084	0.216653	-0.148475
C	3.201795	-0.632229	0.355761
C	4.519658	-0.276093	-0.288478
C	4.974405	-0.972440	-1.403778
C	5.280276	0.784225	0.197632
C	6.167157	-0.618942	-2.021178
C	6.473148	1.138959	-0.415996
C	6.919039	0.439097	-1.530003
H	-3.605882	-1.322814	-0.663885
H	-3.214566	0.624199	1.690690
H	-5.826092	1.573596	-0.879277
H	-4.928167	0.358598	-1.788090
H	-6.475456	-0.051953	-1.066211
H	-6.680664	-0.465575	1.450577
H	-5.319294	-0.083943	2.503317
H	-6.185844	1.208582	1.680702
H	-4.684630	-2.431458	1.809728
H	-1.934993	-3.250200	3.742421
H	-2.083210	-4.500264	2.526594
H	-3.535944	-3.834720	3.279659
H	-1.325474	-1.538324	0.375348
H	-0.584468	-2.906190	1.195453
H	-0.794526	-1.393318	2.046526
H	-0.397946	3.441984	0.180343
H	-1.053439	2.966688	-1.384469
H	1.221374	1.333876	1.500219
H	0.478114	1.090968	-2.750802
H	2.975714	-1.687974	0.178702
H	3.257414	-0.500095	1.437411
H	4.394243	-1.801942	-1.790965
H	4.937285	1.335923	1.065530
H	6.508382	-1.170609	-2.888022
H	7.056032	1.962567	-0.023277
H	7.848983	0.715842	-2.010160

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	1.333800
O1	C14	1.435235
O2	C10	1.209427
O3	C18	1.354199
O3	C17	1.348327
C4	C6	1.520501
C4	C8	1.509881
C4	C7	1.508870
C4	C5	1.488591
C5	H26	1.088124
C5	C9	1.485468
C5	C6	1.519529
C6	H27	1.084077
C6	C10	1.472172
C7	H29	1.087687
C7	H28	1.092056
C7	H30	1.092146
C8	H32	1.090343
C8	H33	1.091782
C8	H31	1.092283
C9	H34	1.086704
C9	C11	1.335559
C11	C12	1.497527
C11	C13	1.499775
C12	H35	1.093536
C12	H36	1.093249
C12	H37	1.090086
C13	H38	1.087796
C13	H40	1.092701
C13	H39	1.091409
C14	H42	1.090972
C14	C15	1.486295
C14	H41	1.089481
C15	C17	1.352467
C15	C16	1.433728
C16	H43	1.079124
C16	C18	1.353394
C17	H44	1.079038
C18	C19	1.486114
C19	H45	1.094102
C19	H46	1.091109
C19	C20	1.509516
C20	C21	1.391254
C20	C22	1.392522
C21	C23	1.388813
C21	H47	1.083778
C22	H48	1.084094
C22	C24	1.387559
C23	C25	1.387813
C23	H49	1.082677
C24	C25	1.389114
C24	H50	1.082734
C25	H51	1.082559

Solvation input


CPCM Dielectric	-0.02495958Eh
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	-1079.75283941	Eh
Nuclear Repulsion	2104.25004885	Eh
Electronic Energy	-3184.00288826	Eh
One Electron Energy	-5647.82148517	Eh
Two Electron Energy	2463.81859691	Eh
Potential Energy	-2154.62618964	Eh
Kinetic Energy	1074.87335023	Eh
Virial Ratio	2.00453959
Dispersion correction	-0.024151686	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.86439	19.05565	0.19126
y	-10.27012	10.27778	0.00766
z	11.49624	-10.18004	1.31620
μ [Debye]			3.38070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75283941	Eh
Final Single Point Energy	-1079.7769911
CPCM Dielectric	-0.02495958	Eh
Nuclear Repulsion	2104.25004885	Eh
Dispersion correction	-0.024151686	Eh

Report data

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