Bioallethrin_CONF157_water

Title:	Bioallethrin_CONF157_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454028
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_CONF157_water
O	-0.409158	-0.020469	0.909052
O	0.594798	-1.793137	-0.027402
O	-4.981911	0.722652	1.312216
C	3.034406	-0.767353	1.686012
C	3.205359	-0.357028	0.255469
C	1.900900	-0.051213	0.969859
C	3.720933	0.024719	2.772437
C	2.941050	-2.238841	2.005728
C	4.074633	0.760501	-0.164040
C	0.664374	-0.735429	0.556901
C	4.997694	0.684065	-1.127736
C	-1.716405	-0.490286	0.567633
C	5.262439	-0.578555	-1.904985
C	5.829636	1.871907	-1.502315
C	-2.718600	-0.096619	1.642302
C	-2.219493	0.171057	-0.692351
C	-3.448651	0.684924	-0.520297
C	-3.878844	0.474146	0.864909
C	-1.421401	0.141960	-1.940774
C	-4.350585	1.298052	-1.543937
C	-5.129602	0.229886	-2.254079
C	-6.446295	0.077184	-2.184479
H	3.142756	-1.181898	-0.447647
H	1.759077	0.979693	1.274916
H	3.231977	-0.145899	3.733058
H	4.761845	-0.289001	2.872169
H	3.713172	1.097572	2.585406
H	2.307478	-2.411595	2.877864
H	2.554574	-2.835928	1.183182
H	3.935571	-2.620038	2.244223
H	3.940806	1.706383	0.352205
H	-1.698862	-1.573566	0.429446
H	5.463334	-1.429849	-1.253005
H	6.122751	-0.463681	-2.563665
H	4.412154	-0.852881	-2.533588
H	5.700423	2.122487	-2.558677
H	6.893944	1.663452	-1.365770
H	5.579334	2.754326	-0.913696
H	-2.314562	0.685717	2.289947
H	-3.026086	-0.925755	2.278771
H	-1.920598	0.655787	-2.759339
H	-0.445525	0.610474	-1.796385
H	-1.234563	-0.888661	-2.249319
H	-3.758328	1.864133	-2.266937
H	-5.031564	2.004400	-1.065683
H	-4.541621	-0.464867	-2.847272
H	-6.950135	-0.716260	-2.721408
H	-7.069581	0.746600	-1.602640

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	1.430451
O1	C10	1.337030
O2	C10	1.210371
O3	C18	1.215975
C4	C5	1.498014
C4	C8	1.508712
C4	C6	1.520055
C4	C7	1.509641
C5	H23	1.085680
C5	C9	1.476650
C5	C6	1.518384
C6	H24	1.084408
C6	C10	1.472305
C7	H26	1.091725
C7	H27	1.089061
C7	H25	1.091321
C8	H30	1.091450
C8	H28	1.091732
C8	H29	1.087409
C9	H31	1.085869
C9	C11	1.336635
C11	C14	1.497800
C11	C13	1.506126
C12	C16	1.509315
C12	H32	1.092199
C12	C15	1.521276
C13	H34	1.089583
C13	H33	1.090935
C13	H35	1.092420
C14	H36	1.093338
C14	H37	1.093092
C14	H38	1.089856
C15	H40	1.089544
C15	C18	1.508734
C15	H39	1.093042
C16	C17	1.343314
C16	C19	1.482011
C17	C20	1.495744
C17	C18	1.465704
C19	H43	1.091919
C19	H41	1.087780
C19	H42	1.092102
C20	H45	1.091507
C20	H44	1.092678
C20	C21	1.500716
C21	H46	1.086408
C21	C22	1.327344
C22	H47	1.082451
C22	H48	1.084039

Solvation input


CPCM Dielectric	-0.03631180Eh
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	-965.41717243	Eh
Nuclear Repulsion	1769.86946834	Eh
Electronic Energy	-2735.28664077	Eh
One Electron Energy	-4825.90316993	Eh
Two Electron Energy	2090.61652916	Eh
Potential Energy	-1926.40073169	Eh
Kinetic Energy	960.98355927	Eh
Virial Ratio	2.00461362
Dispersion correction	-0.021906655	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.82510	-21.45815	2.36695
y	0.40175	-0.02009	0.38166
z	-6.21022	5.55565	-0.65458
μ [Debye]			6.31705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41717243	Eh
Final Single Point Energy	-965.43907908
CPCM Dielectric	-0.0363118	Eh
Nuclear Repulsion	1769.86946834	Eh
Dispersion correction	-0.021906655	Eh

Report data

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