Bioresmethrin_CONF265_water

Title:	Bioresmethrin_CONF265_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454695
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Bioresmethrin_CONF265_water
O	-1.834881	2.005594	0.257782
O	-2.205509	0.687133	-1.513606
O	2.462365	1.203122	0.878988
C	-4.820688	-0.140984	0.008706
C	-3.732893	-1.089995	0.364927
C	-3.488629	0.410757	0.489159
C	-5.241581	-0.014088	-1.435087
C	-5.964976	0.053386	0.974651
C	-3.747356	-1.932637	1.587016
C	-2.475899	1.025085	-0.381388
C	-2.650328	-2.355392	2.221895
C	-2.736442	-3.221608	3.440361
C	-1.260546	-2.002266	1.789277
C	-0.680701	2.597670	-0.363354
C	0.541394	1.806838	-0.060469
C	0.935251	0.527534	-0.578225
C	1.506778	2.157873	0.819818
C	2.102418	0.208783	0.026748
C	3.028754	-0.943650	-0.110173
C	4.294812	-0.557082	-0.836175
C	4.329654	-0.552346	-2.228189
C	5.430084	-0.164626	-0.133911
C	5.479044	-0.172215	-2.906107
C	6.581556	0.219027	-0.809830
C	6.609811	0.214851	-2.197633
H	-3.230224	-1.531432	-0.492149
H	-3.498781	0.799128	1.500697
H	-5.553308	1.005951	-1.666981
H	-4.461440	-0.298520	-2.137137
H	-6.097351	-0.666454	-1.619123
H	-5.644442	0.026641	2.016074
H	-6.448963	1.016480	0.803366
H	-6.719589	-0.723634	0.837725
H	-4.718224	-2.232081	1.971674
H	-2.243295	-2.746415	4.292170
H	-2.224886	-4.174166	3.280671
H	-3.767344	-3.434793	3.721953
H	-0.670778	-2.905463	1.613563
H	-0.742975	-1.447396	2.576290
H	-1.225454	-1.401829	0.881790
H	-0.603531	3.592213	0.072439
H	-0.837433	2.713867	-1.435677
H	0.423677	-0.074950	-1.311139
H	1.640442	3.023670	1.449825
H	2.505304	-1.727761	-0.658469
H	3.270516	-1.350050	0.875262
H	3.450028	-0.853446	-2.785387
H	5.417727	-0.164864	0.949576
H	5.493022	-0.180789	-3.988371
H	7.458080	0.519858	-0.250457
H	7.507587	0.510049	-2.724998

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	C10	1.334481
O1	C14	1.438226
O2	C10	1.212122
O3	C18	1.358155
O3	C17	1.352108
C4	C7	1.509235
C4	C6	1.519748
C4	C8	1.510041
C4	C5	1.486880
C5	H26	1.087254
C5	C9	1.484505
C5	C6	1.525567
C6	H27	1.083579
C6	C10	1.469991
C7	H30	1.091693
C7	H29	1.087380
C7	H28	1.091526
C8	H31	1.089963
C8	H32	1.091390
C8	H33	1.091764
C9	H34	1.086376
C9	C11	1.336138
C11	C12	1.497466
C11	C13	1.497782
C12	H37	1.089725
C12	H35	1.092969
C12	H36	1.092958
C13	H40	1.088710
C13	H39	1.093229
C13	H38	1.092917
C14	H42	1.089928
C14	C15	1.486832
C14	H41	1.088571
C15	C17	1.352811
C15	C16	1.435205
C16	H43	1.077895
C16	C18	1.352728
C17	H44	1.079064
C18	C19	1.484907
C19	H46	1.093020
C19	H45	1.090623
C19	C20	1.509774
C20	C22	1.391416
C20	C21	1.392458
C21	C23	1.387505
C21	H47	1.083915
C22	H48	1.083557
C22	C24	1.389224
C23	H49	1.082388
C23	C25	1.389385
C24	C25	1.388097
C24	H50	1.082447
C25	H51	1.082246

Solvation input


CPCM Dielectric	-0.02897556Eh
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	-1079.73919727	Eh
Nuclear Repulsion	2099.90336957	Eh
Electronic Energy	-3179.64256684	Eh
One Electron Energy	-5639.18027914	Eh
Two Electron Energy	2459.53771231	Eh
Potential Energy	-2154.59791560	Eh
Kinetic Energy	1074.85871833	Eh
Virial Ratio	2.00454058
Dispersion correction	-0.023872453	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.32837	20.20297	-0.12540
y	-12.03470	11.93660	-0.09810
z	7.43239	-6.45108	0.98131
μ [Debye]			2.52689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73919727	Eh
Final Single Point Energy	-1079.76306972
CPCM Dielectric	-0.02897556	Eh
Nuclear Repulsion	2099.90336957	Eh
Dispersion correction	-0.023872453	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License