Bioallethrin_S_CONF11_water

Title:	Bioallethrin_S_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454232
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Bioallethrin_S_CONF11_water
O	-0.365362	-0.097762	-1.018981
O	0.497478	1.963303	-1.200969
O	-4.754586	-1.482066	-0.994984
C	3.079578	0.368124	-2.031525
C	3.180126	0.813065	-0.614906
C	1.941507	0.060481	-1.066124
C	2.905584	1.398223	-3.119689
C	3.876633	-0.834493	-2.475632
C	4.118510	0.184643	0.351273
C	0.651690	0.765861	-1.110559
C	3.841679	-0.073978	1.632044
C	-1.711585	0.389670	-1.019056
C	4.855337	-0.701704	2.539240
C	2.519550	0.225678	2.269449
C	-2.622464	-0.594453	-1.737919
C	-2.249216	0.461920	0.388424
C	-3.412029	-0.198773	0.510407
C	-3.744582	-0.846659	-0.761144
C	-1.534694	1.218465	1.443132
C	-4.261603	-0.334036	1.734550
C	-3.723011	-1.394919	2.648545
C	-3.333194	-1.182203	3.899311
H	3.007900	1.877008	-0.468146
H	1.873919	-0.976914	-0.759614
H	2.306968	1.003215	-3.942480
H	2.438647	2.316279	-2.771413
H	3.882731	1.665824	-3.525821
H	3.417970	-1.296089	-3.351756
H	4.890774	-0.539313	-2.752151
H	3.951480	-1.597446	-1.700859
H	5.108976	-0.059394	-0.023378
H	-1.749904	1.377315	-1.482770
H	4.471895	-1.631744	2.966706
H	5.787834	-0.926748	2.022192
H	5.084930	-0.046965	3.383438
H	2.660341	0.809104	3.182524
H	1.843408	0.781305	1.622602
H	2.016650	-0.697497	2.569714
H	-2.110681	-1.537558	-1.942823
H	-3.002446	-0.215791	-2.686748
H	-2.123788	1.309184	2.353261
H	-1.276222	2.220044	1.096659
H	-0.596150	0.722272	1.704611
H	-4.323129	0.618292	2.264676
H	-5.279625	-0.594884	1.432270
H	-3.649512	-2.393207	2.227266
H	-2.946217	-1.984594	4.514127
H	-3.387138	-0.200370	4.355534

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	1.337395
O1	C12	1.431749
O2	C10	1.210712
O3	C18	1.215949
C4	C6	1.523761
C4	C7	1.508469
C4	C5	1.488251
C4	C8	1.509575
C5	C6	1.517945
C5	H23	1.087738
C5	C9	1.486264
C6	H24	1.083838
C6	C10	1.470770
C7	H27	1.091499
C7	H26	1.087269
C7	H25	1.091493
C8	H29	1.091822
C8	H30	1.089942
C8	H28	1.091346
C9	H31	1.086711
C9	C11	1.335625
C11	C13	1.498181
C11	C14	1.498033
C12	C16	1.508399
C12	H32	1.091761
C12	C15	1.521500
C13	H35	1.092733
C13	H33	1.093037
C13	H34	1.089740
C14	H37	1.088256
C14	H36	1.092664
C14	H38	1.093307
C15	H40	1.089976
C15	H39	1.092408
C15	C18	1.508922
C16	C17	1.342955
C16	C19	1.481658
C17	C20	1.496195
C17	C18	1.465329
C19	H42	1.090877
C19	H43	1.093363
C19	H41	1.087932
C20	C21	1.500314
C20	H45	1.093519
C20	H44	1.091672
C21	H46	1.086028
C21	C22	1.327261
C22	H48	1.083995
C22	H47	1.082396

Solvation input


CPCM Dielectric	-0.03358217Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.41697479	Eh
Nuclear Repulsion	1815.59438170	Eh
Electronic Energy	-2781.01135650	Eh
One Electron Energy	-4917.14829159	Eh
Two Electron Energy	2136.13693509	Eh
Potential Energy	-1926.41531549	Eh
Kinetic Energy	960.99834070	Eh
Virial Ratio	2.00459796
Dispersion correction	-0.023645955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.76331	-18.85758	1.90573
y	-0.22197	0.42822	0.20626
z	9.54504	-8.75875	0.78629
μ [Debye]			5.26624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41697479	Eh
Final Single Point Energy	-965.44062075
CPCM Dielectric	-0.03358217	Eh
Nuclear Repulsion	1815.5943817	Eh
Dispersion correction	-0.023645955	Eh

Report data

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