Bioresmethrin_CONF495_water

Title:	Bioresmethrin_CONF495_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454740
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_CONF495_water
O	-1.492767	2.048852	0.873511
O	-0.651350	0.190248	1.788958
O	1.700918	1.566409	-1.808837
C	-2.981648	-1.069369	0.058261
C	-3.328574	-1.109652	1.515887
C	-2.877608	0.193642	0.902626
C	-1.738356	-1.782290	-0.412592
C	-4.096926	-1.084360	-0.956954
C	-4.727939	-1.237190	1.991020
C	-1.565718	0.767698	1.246910
C	-5.266194	-2.343458	2.512041
C	-6.689417	-2.368424	2.979943
C	-4.526343	-3.635792	2.673636
C	-0.255922	2.731159	1.070727
C	0.746781	2.352084	0.036788
C	2.148856	2.638218	0.075560
C	0.532953	1.702083	-1.129535
C	2.677753	2.142826	-1.067682
C	4.061856	2.102114	-1.601079
C	4.592115	0.695992	-1.755847
C	4.663992	-0.156106	-0.655309
C	5.026374	0.231169	-2.991995
C	5.162910	-1.443102	-0.788981
C	5.528550	-1.057847	-3.129252
C	5.597572	-1.898744	-2.028333
H	-2.579473	-1.596575	2.133095
H	-3.651338	0.928401	0.706524
H	-1.277086	-1.259321	-1.253179
H	-0.987791	-1.897969	0.366103
H	-2.002925	-2.783963	-0.756974
H	-4.963656	-0.507207	-0.637585
H	-3.755845	-0.672194	-1.908296
H	-4.429167	-2.107938	-1.140251
H	-5.356037	-0.355624	1.897770
H	-7.183340	-1.405597	2.849511
H	-6.749437	-2.637808	4.037639
H	-7.266882	-3.121704	2.437766
H	-3.505934	-3.602897	2.295817
H	-5.047802	-4.439917	2.147939
H	-4.487445	-3.932629	3.725009
H	0.133369	2.557987	2.075840
H	-0.502931	3.790426	0.998950
H	2.689609	3.143588	0.860512
H	-0.345787	1.289474	-1.600203
H	4.694805	2.666749	-0.913372
H	4.110770	2.618568	-2.563517
H	4.327667	0.190769	0.315209
H	4.974532	0.882804	-3.856176
H	5.213665	-2.092491	0.075567
H	5.862980	-1.403679	-4.098862
H	5.986540	-2.903232	-2.132816

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	1.336452
O1	C14	1.426262
O2	C10	1.209683
O3	C17	1.357940
O3	C18	1.354907
C4	C8	1.508221
C4	C5	1.498884
C4	C6	1.522818
C4	C7	1.508554
C5	C6	1.509316
C5	C9	1.483321
C5	H26	1.085906
C6	C10	1.472796
C6	H27	1.084889
C7	H29	1.087702
C7	H30	1.091762
C7	H28	1.092178
C8	H32	1.091453
C8	H31	1.089185
C8	H33	1.091647
C9	H34	1.086444
C9	C11	1.336043
C11	C13	1.497872
C11	C12	1.498372
C12	H35	1.089958
C12	H37	1.093093
C12	H36	1.093111
C13	H40	1.093165
C13	H38	1.088606
C13	H39	1.093112
C14	C15	1.489342
C14	H41	1.091691
C14	H42	1.090051
C15	C16	1.431499
C15	C17	1.352233
C16	H43	1.078871
C16	C18	1.353568
C17	H44	1.078869
C18	C19	1.483884
C19	H45	1.091961
C19	H46	1.093345
C19	C20	1.510731
C20	C21	1.393708
C20	C22	1.390217
C21	C23	1.386775
C21	H47	1.084132
C22	H48	1.083570
C22	C24	1.390174
C23	H49	1.082463
C23	C25	1.390156
C24	C25	1.387045
C24	H50	1.082399
C25	H51	1.082224

Solvation input


CPCM Dielectric	-0.03288873Eh
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	-1079.74010515	Eh
Nuclear Repulsion	2065.95205794	Eh
Electronic Energy	-3145.69216309	Eh
One Electron Energy	-5571.50265989	Eh
Two Electron Energy	2425.81049680	Eh
Potential Energy	-2154.59008927	Eh
Kinetic Energy	1074.84998412	Eh
Virial Ratio	2.00454958
Dispersion correction	-0.022827164	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.40906	23.77459	-0.63447
y	-17.33362	17.80787	0.47425
z	5.53367	-5.82153	-0.28786
μ [Debye]			2.14226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74010515	Eh
Final Single Point Energy	-1079.76293231
CPCM Dielectric	-0.03288873	Eh
Nuclear Repulsion	2065.95205794	Eh
Dispersion correction	-0.022827164	Eh

Report data

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