Bioallethrin_S_CONF197_water

Title:	Bioallethrin_S_CONF197_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454255
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_CONF197_water
O	-0.456103	0.004089	-0.760598
O	0.586523	1.741802	0.200393
O	-4.958449	-0.633936	-1.541879
C	2.938522	0.669602	-1.631221
C	3.184937	0.340741	-0.190641
C	1.852590	-0.016759	-0.816135
C	2.801568	2.118984	-2.025783
C	3.580111	-0.172725	-2.706574
C	4.087015	-0.748130	0.239245
C	0.630331	0.688600	-0.394294
C	5.102734	-0.638369	1.101860
C	-1.759333	0.502045	-0.442078
C	5.929998	-1.833381	1.470325
C	5.518069	0.635004	1.773836
C	-2.712655	0.281212	-1.606772
C	-2.351008	-0.282087	0.702264
C	-3.560311	-0.776427	0.392532
C	-3.899786	-0.412407	-0.985778
C	-1.638937	-0.380329	1.997257
C	-4.497902	-1.526517	1.274279
C	-5.380638	-0.657015	2.122511
C	-5.318593	0.664332	2.234023
H	3.145420	1.202665	0.466820
H	1.702631	-1.062393	-1.061649
H	2.125921	2.230592	-2.876033
H	2.439503	2.753362	-1.219857
H	3.775744	2.505671	-2.330533
H	3.608105	-1.232086	-2.456034
H	3.034705	-0.070320	-3.646271
H	4.605956	0.155586	-2.883959
H	3.890409	-1.727546	-0.188309
H	-1.700169	1.558159	-0.171996
H	5.582208	-2.743164	0.981345
H	6.978330	-1.683527	1.199363
H	5.912558	-2.002519	2.550179
H	6.569469	0.846845	1.566650
H	4.942536	1.505035	1.465468
H	5.432116	0.544432	2.858999
H	-2.274512	-0.372575	-2.364508
H	-3.008746	1.205335	-2.102841
H	-0.669038	-0.867902	1.875531
H	-2.206303	-0.936955	2.740013
H	-1.440744	0.617485	2.394409
H	-5.132533	-2.178916	0.667628
H	-3.942193	-2.201243	1.932177
H	-6.126702	-1.197041	2.697213
H	-5.999427	1.196089	2.885961
H	-4.598251	1.265716	1.692371

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	1.431022
O1	C10	1.335317
O2	C10	1.210292
O3	C18	1.216179
C4	C5	1.498046
C4	C7	1.508358
C4	C8	1.509151
C4	C6	1.521415
C5	H23	1.084772
C5	C9	1.477899
C5	C6	1.514661
C6	H24	1.084488
C6	C10	1.472888
C7	H27	1.091521
C7	H26	1.087678
C7	H25	1.091733
C8	H30	1.091610
C8	H28	1.088944
C8	H29	1.091323
C9	C11	1.337100
C9	H31	1.086606
C11	C13	1.499395
C11	C14	1.498510
C12	C16	1.508132
C12	H32	1.091706
C12	C15	1.521217
C13	H35	1.093159
C13	H34	1.093104
C13	H33	1.089846
C14	H38	1.092323
C14	H36	1.092357
C14	H37	1.087788
C15	H40	1.089843
C15	C18	1.508649
C15	H39	1.092507
C16	C17	1.342654
C16	C19	1.481116
C17	C18	1.465432
C17	C20	1.489694
C19	H41	1.092359
C19	H42	1.087853
C19	H43	1.092082
C20	H44	1.093804
C20	H45	1.094028
C20	C21	1.501584
C21	H46	1.085598
C21	C22	1.327495
C22	H48	1.083486
C22	H47	1.082277

Solvation input


CPCM Dielectric	-0.03678030Eh
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	-965.41893695	Eh
Nuclear Repulsion	1776.56992659	Eh
Electronic Energy	-2741.98886354	Eh
One Electron Energy	-4839.28281562	Eh
Two Electron Energy	2097.29395208	Eh
Potential Energy	-1926.41537542	Eh
Kinetic Energy	960.99643848	Eh
Virial Ratio	2.00460199
Dispersion correction	-0.022255167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.62542	-22.46326	2.16216
y	-0.51339	-0.09047	-0.60386
z	5.96770	-5.22033	0.74737
μ [Debye]			6.01399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41893695	Eh
Final Single Point Energy	-965.44119211
CPCM Dielectric	-0.0367803	Eh
Nuclear Repulsion	1776.56992659	Eh
Dispersion correction	-0.022255167	Eh

Report data

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