Bioallethrin_S_CONF162_water

Title:	Bioallethrin_S_CONF162_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454247
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_CONF162_water
O	-0.394165	0.041240	-0.901339
O	0.620302	1.819974	0.010970
O	-4.958440	-0.740338	-1.233239
C	3.046239	0.823206	-1.719485
C	3.222336	0.386529	-0.298060
C	1.915563	0.089640	-1.017579
C	2.941251	2.299105	-2.016571
C	3.736976	0.057792	-2.822643
C	4.088950	-0.738550	0.101415
C	0.683310	0.763468	-0.576490
C	4.929005	-0.722861	1.140673
C	-1.695083	0.511360	-0.535567
C	5.762736	-1.919892	1.480863
C	5.098779	0.476400	2.036218
C	-2.716085	0.122161	-1.593999
C	-2.174989	-0.152898	0.732258
C	-3.400939	-0.679341	0.577593
C	-3.853192	-0.474102	-0.801565
C	-1.359004	-0.111263	1.968708
C	-4.284003	-1.309078	1.606822
C	-5.160540	-0.270706	2.244559
C	-6.480218	-0.212574	2.115657
H	3.154706	1.195912	0.422140
H	1.773943	-0.935955	-1.339571
H	2.566525	2.883734	-1.180005
H	3.929442	2.688648	-2.267902
H	2.291448	2.479017	-2.875226
H	3.250831	0.250109	-3.780595
H	4.777079	0.377832	-2.910951
H	3.732490	-1.019446	-2.662973
H	4.023857	-1.642243	-0.496962
H	-1.672719	1.593993	-0.393992
H	5.597168	-2.748173	0.792202
H	6.827706	-1.673905	1.465643
H	5.544915	-2.271874	2.492735
H	5.812354	0.275042	2.834613
H	5.464320	1.346949	1.488572
H	4.160186	0.770218	2.510157
H	-2.318954	-0.642014	-2.266905
H	-3.048074	0.960175	-2.206363
H	-0.380974	-0.571262	1.812802
H	-1.842065	-0.624701	2.797190
H	-1.177725	0.922925	2.268763
H	-4.897775	-2.084259	1.143607
H	-3.674383	-1.796978	2.370748
H	-4.644822	0.483569	2.832225
H	-7.059629	0.563195	2.600194
H	-7.031435	-0.945345	1.537825

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	1.430800
O1	C10	1.337196
O2	C10	1.210489
O3	C18	1.216058
C4	C7	1.509159
C4	C5	1.497380
C4	C6	1.519612
C4	C8	1.509945
C5	H23	1.085524
C5	C9	1.475264
C5	C6	1.521021
C6	H24	1.084242
C6	C10	1.472091
C7	H25	1.087223
C7	H27	1.091742
C7	H26	1.091528
C8	H30	1.089016
C8	H28	1.091327
C8	H29	1.091805
C9	C11	1.336412
C9	H31	1.085796
C11	C13	1.497905
C11	C14	1.506337
C12	C16	1.509612
C12	H32	1.092080
C12	C15	1.521249
C13	H33	1.089824
C13	H34	1.093116
C13	H35	1.093262
C14	H36	1.089573
C14	H38	1.091744
C14	H37	1.091509
C15	H40	1.089713
C15	C18	1.508805
C15	H39	1.092922
C16	C19	1.482017
C16	C17	1.343137
C17	C20	1.495220
C17	C18	1.465856
C19	H43	1.091989
C19	H41	1.091993
C19	H42	1.087818
C20	H45	1.092367
C20	C21	1.501080
C20	H44	1.091874
C21	C22	1.327232
C21	H46	1.086392
C22	H48	1.083828
C22	H47	1.082733

Solvation input


CPCM Dielectric	-0.03644044Eh
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	-965.41725861	Eh
Nuclear Repulsion	1771.12703433	Eh
Electronic Energy	-2736.54429294	Eh
One Electron Energy	-4828.46084138	Eh
Two Electron Energy	2091.91654844	Eh
Potential Energy	-1926.40223491	Eh
Kinetic Energy	960.98497630	Eh
Virial Ratio	2.00461223
Dispersion correction	-0.021858592	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.42735	-21.06671	2.36064
y	-0.54338	0.19834	-0.34503
z	6.15519	-5.50888	0.64631
μ [Debye]			6.28261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41725861	Eh
Final Single Point Energy	-965.4391172
CPCM Dielectric	-0.03644044	Eh
Nuclear Repulsion	1771.12703433	Eh
Dispersion correction	-0.021858592	Eh

Report data

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