Bioallethrin_S_CONF138_water

Title:	Bioallethrin_S_CONF138_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454241
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_CONF138_water
O	-0.442853	0.021266	-0.829978
O	0.560479	1.776447	0.140306
O	-4.947931	-0.782835	-1.462102
C	2.967139	0.769820	-1.646400
C	3.183387	0.395722	-0.211960
C	1.866742	0.050448	-0.882771
C	2.831610	2.231649	-1.994021
C	3.636540	-0.030668	-2.737285
C	4.077221	-0.702939	0.205633
C	0.629281	0.728125	-0.460581
C	5.003083	-0.653097	1.169703
C	-1.754790	0.496975	-0.512418
C	5.827103	-1.861019	1.502672
C	5.314380	0.557040	1.996758
C	-2.722257	0.170024	-1.640287
C	-2.302883	-0.224202	0.693849
C	-3.503637	-0.769769	0.442499
C	-3.880508	-0.506064	-0.948771
C	-1.571805	-0.213752	1.982341
C	-4.408044	-1.477074	1.391239
C	-5.319091	-0.569685	2.166518
C	-5.311753	0.757594	2.150967
H	3.120480	1.235840	0.471405
H	1.732119	-0.988246	-1.163687
H	2.453636	2.836940	-1.173315
H	3.809696	2.631304	-2.267990
H	2.170303	2.370374	-2.851495
H	4.666807	0.302850	-2.875719
H	3.657281	-1.099539	-2.529618
H	3.114811	0.109583	-3.685588
H	3.952864	-1.643454	-0.323417
H	-1.724705	1.570735	-0.316715
H	5.703126	-2.140860	2.552090
H	5.561863	-2.723260	0.891289
H	6.892427	-1.661006	1.362068
H	4.754722	1.444458	1.709440
H	5.112712	0.363292	3.053167
H	6.377061	0.801278	1.928391
H	-2.280775	-0.525378	-2.358197
H	-3.050405	1.049017	-2.194760
H	-0.585592	-0.672065	1.880965
H	-2.110701	-0.743735	2.764644
H	-1.408977	0.813390	2.315603
H	-5.020404	-2.201541	0.846707
H	-3.825887	-2.072739	2.100346
H	-6.036249	-1.083450	2.799133
H	-6.008425	1.321876	2.757229
H	-4.622802	1.332721	1.543743

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	C12	1.431196
O1	C10	1.336254
O2	C10	1.210280
O3	C18	1.216348
C4	C5	1.498109
C4	C7	1.508692
C4	C8	1.509606
C4	C6	1.520361
C5	H23	1.084778
C5	C9	1.476611
C5	C6	1.517483
C6	H24	1.084400
C6	C10	1.472685
C7	H26	1.091529
C7	H25	1.087566
C7	H27	1.091711
C8	H28	1.091718
C8	H29	1.089055
C8	H30	1.091398
C9	C11	1.337586
C9	H31	1.086244
C11	C13	1.499651
C11	C14	1.498452
C12	H32	1.091863
C12	C15	1.521505
C12	C16	1.508503
C13	H33	1.093142
C13	H35	1.093019
C13	H34	1.089771
C14	H37	1.092798
C14	H38	1.092528
C14	H36	1.087786
C15	H40	1.089839
C15	H39	1.092650
C15	C18	1.508918
C16	C19	1.481484
C16	C17	1.342621
C17	C20	1.489409
C17	C18	1.465334
C19	H43	1.092061
C19	H41	1.092220
C19	H42	1.087791
C20	H45	1.093872
C20	C21	1.501472
C20	H44	1.093779
C21	H46	1.085574
C21	C22	1.327390
C22	H48	1.083580
C22	H47	1.082275

Solvation input


CPCM Dielectric	-0.03679950Eh
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	-965.41907607	Eh
Nuclear Repulsion	1778.73094384	Eh
Electronic Energy	-2744.15001991	Eh
One Electron Energy	-4843.62714820	Eh
Two Electron Energy	2099.47712829	Eh
Potential Energy	-1926.40867538	Eh
Kinetic Energy	960.98959931	Eh
Virial Ratio	2.00460929
Dispersion correction	-0.022250719	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.36761	-22.17992	2.18769
y	0.06713	-0.55162	-0.48449
z	6.35988	-5.63866	0.72122
μ [Debye]			5.98316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41907607	Eh
Final Single Point Energy	-965.44132679
CPCM Dielectric	-0.0367995	Eh
Nuclear Repulsion	1778.73094384	Eh
Dispersion correction	-0.022250719	Eh

Report data

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