Bioallethrin_S_CONF280_water

Title:	Bioallethrin_S_CONF280_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454276
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_CONF280_water
O	-0.139460	-0.398792	-1.569699
O	-0.076991	0.293187	0.556367
O	-3.551305	-2.250887	1.091916
C	2.490289	1.804884	-0.507885
C	2.866312	0.629444	0.324301
C	1.878771	0.441794	-0.813176
C	1.648984	2.899437	0.100037
C	3.459161	2.311542	-1.548407
C	4.201252	-0.018293	0.253318
C	0.478093	0.123584	-0.506271
C	4.429134	-1.308263	0.515573
C	-1.504315	-0.806626	-1.459156
C	5.807506	-1.889753	0.444640
C	3.349168	-2.276751	0.886898
C	-1.768214	-1.990965	-0.534684
C	-2.441137	0.277889	-0.991855
C	-3.307740	-0.181846	-0.075074
C	-2.965417	-1.560809	0.278087
C	-2.372160	1.638762	-1.574202
C	-4.408867	0.554899	0.616227
C	-3.905195	1.153326	1.897229
C	-4.286576	0.770655	3.109473
H	2.396434	0.609375	1.304647
H	2.262784	-0.031794	-1.709317
H	1.003821	3.360742	-0.650562
H	1.022475	2.554937	0.919847
H	2.299781	3.681437	0.496033
H	4.174581	3.004446	-1.101316
H	4.023179	1.508514	-2.022246
H	2.926464	2.849804	-2.334172
H	5.044812	0.613070	-0.010925
H	-1.764312	-1.061777	-2.488586
H	6.102674	-2.319075	1.405334
H	5.848895	-2.704954	-0.282286
H	6.553354	-1.147194	0.162075
H	3.288568	-3.083234	0.151215
H	3.571911	-2.753398	1.844813
H	2.363709	-1.820052	0.963211
H	-0.930522	-2.216965	0.127360
H	-1.990596	-2.906059	-1.084906
H	-1.547672	2.204791	-1.131612
H	-3.285592	2.203859	-1.396114
H	-2.188808	1.599780	-2.648896
H	-4.793270	1.344637	-0.033752
H	-5.239467	-0.123661	0.822325
H	-3.160527	1.937332	1.791303
H	-3.881720	1.232351	4.000980
H	-5.022259	-0.011977	3.255440

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	1.428768
O1	C10	1.336087
O2	C10	1.210819
O3	C18	1.217288
C4	C6	1.524851
C4	C8	1.509338
C4	C5	1.488484
C4	C7	1.508446
C5	C6	1.517993
C5	H23	1.087321
C5	C9	1.485485
C6	H24	1.083891
C6	C10	1.468791
C7	H25	1.091987
C7	H27	1.091730
C7	H26	1.087788
C8	H28	1.091711
C8	H29	1.089722
C8	H30	1.091292
C9	C11	1.335938
C9	H31	1.086295
C11	C13	1.497689
C11	C14	1.497390
C12	C16	1.507375
C12	C15	1.525434
C12	H32	1.091983
C13	H33	1.092874
C13	H35	1.089737
C13	H34	1.093017
C14	H37	1.092890
C14	H38	1.088819
C14	H36	1.093305
C15	H40	1.090686
C15	C18	1.509611
C15	H39	1.091378
C16	C19	1.481844
C16	C17	1.342700
C17	C18	1.464051
C17	C20	1.494380
C19	H41	1.093643
C19	H43	1.090919
C19	H42	1.088764
C20	C21	1.500922
C20	H44	1.092669
C20	H45	1.092161
C21	H46	1.086470
C21	C22	1.327187
C22	H47	1.082523
C22	H48	1.083997

Solvation input


CPCM Dielectric	-0.03950714Eh
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	-965.41494725	Eh
Nuclear Repulsion	1844.45577985	Eh
Electronic Energy	-2809.87072709	Eh
One Electron Energy	-4975.85811513	Eh
Two Electron Energy	2165.98738803	Eh
Potential Energy	-1926.42252622	Eh
Kinetic Energy	961.00757897	Eh
Virial Ratio	2.00458620
Dispersion correction	-0.024263324	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.61884	-16.06185	1.55699
y	7.81801	-6.56471	1.25330
z	-0.20353	-2.28587	-2.48940
μ [Debye]			8.11471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41494725	Eh
Final Single Point Energy	-965.43921057
CPCM Dielectric	-0.03950714	Eh
Nuclear Repulsion	1844.45577985	Eh
Dispersion correction	-0.024263324	Eh

Report data

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