Bioallethrin_CONF429_water

Title:	Bioallethrin_CONF429_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454079
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_CONF429_water
O	-0.284137	-0.069591	0.958448
O	0.176169	0.859411	2.932449
O	-4.150147	2.127878	-0.244192
C	2.663354	-1.049132	1.169539
C	2.495771	0.021745	0.134866
C	1.983059	0.263788	1.533535
C	4.027417	-1.262348	1.777243
C	1.868464	-2.324563	1.036891
C	3.642310	0.829135	-0.357254
C	0.556567	0.379270	1.886191
C	4.386324	0.516144	-1.421285
C	-1.686347	0.003132	1.243313
C	4.163187	-0.713360	-2.246615
C	5.516113	1.391631	-1.869786
C	-2.263870	1.407672	1.106886
C	-2.400197	-0.820973	0.204965
C	-3.372753	-0.123339	-0.402387
C	-3.375818	1.255071	0.096577
C	-2.026461	-2.237431	-0.021011
C	-4.316123	-0.568302	-1.471998
C	-3.753557	-0.246629	-2.826161
C	-4.263965	0.647435	-3.663342
H	1.730315	-0.194151	-0.604559
H	2.590983	0.916176	2.151851
H	3.943787	-1.755645	2.747222
H	4.632534	-1.902182	1.131391
H	4.572024	-0.330434	1.924405
H	1.578870	-2.715666	2.014136
H	0.968747	-2.209181	0.437349
H	2.482452	-3.084994	0.550818
H	3.881740	1.733379	0.195401
H	-1.874878	-0.419300	2.234365
H	3.926057	-0.448727	-3.280389
H	3.360277	-1.345408	-1.870447
H	5.072576	-1.317983	-2.286250
H	5.353685	1.750399	-2.889367
H	6.457768	0.837213	-1.884992
H	5.644426	2.259452	-1.223375
H	-1.525861	2.117938	0.726742
H	-2.647410	1.806887	2.045831
H	-2.799470	-2.782890	-0.559315
H	-1.108544	-2.303629	-0.609469
H	-1.834120	-2.746556	0.924474
H	-5.282061	-0.075986	-1.341163
H	-4.489647	-1.643850	-1.393083
H	-2.852303	-0.787358	-3.100442
H	-3.807000	0.844024	-4.624859
H	-5.157207	1.212005	-3.422369

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	1.432700
O1	C10	1.330025
O2	C10	1.212392
O3	C18	1.215525
C4	C8	1.508698
C4	C7	1.508454
C4	C6	1.522844
C4	C5	1.498469
C5	H23	1.085948
C5	C6	1.509216
C5	C9	1.486140
C6	H24	1.085125
C6	C10	1.473968
C7	H27	1.089365
C7	H25	1.091419
C7	H26	1.092098
C8	H29	1.087315
C8	H28	1.091712
C8	H30	1.091560
C9	H31	1.086467
C9	C11	1.335546
C11	C14	1.498017
C11	C13	1.497545
C12	C15	1.524755
C12	H32	1.093699
C12	C16	1.505622
C13	H33	1.093138
C13	H35	1.092762
C13	H34	1.088876
C14	H38	1.089690
C14	H37	1.092852
C14	H36	1.092997
C15	H39	1.092540
C15	H40	1.089997
C15	C18	1.510112
C16	C19	1.482261
C16	C17	1.342175
C17	C20	1.493990
C17	C18	1.465943
C19	H41	1.088503
C19	H43	1.090938
C19	H42	1.092354
C20	C21	1.501237
C20	H44	1.092030
C20	H45	1.092310
C21	H46	1.086221
C21	C22	1.326928
C22	H48	1.083830
C22	H47	1.082580

Solvation input


CPCM Dielectric	-0.03959532Eh
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	-965.41637977	Eh
Nuclear Repulsion	1811.14374858	Eh
Electronic Energy	-2776.56012835	Eh
One Electron Energy	-4908.13179643	Eh
Two Electron Energy	2131.57166808	Eh
Potential Energy	-1926.41991835	Eh
Kinetic Energy	961.00353858	Eh
Virial Ratio	2.00459191
Dispersion correction	-0.023730456	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.26016	-19.49753	1.76262
y	-11.95842	9.22646	-2.73196
z	-10.97706	10.20569	-0.77137
μ [Debye]			8.49337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41637977	Eh
Final Single Point Energy	-965.44011023
CPCM Dielectric	-0.03959532	Eh
Nuclear Repulsion	1811.14374858	Eh
Dispersion correction	-0.023730456	Eh

Report data

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