Bioallethrin_CONF170_water

Title:	Bioallethrin_CONF170_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454032
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_CONF170_water
O	-0.389044	-0.037377	0.916543
O	0.623074	-1.827043	0.023245
O	-4.957008	0.749862	1.210524
C	3.048675	-0.823350	1.747397
C	3.227153	-0.394692	0.324273
C	1.919651	-0.091650	1.041311
C	3.735169	-0.053553	2.850216
C	2.942802	-2.297984	2.050389
C	4.098305	0.723590	-0.082179
C	0.687420	-0.765211	0.600966
C	4.890309	0.720993	-1.158647
C	-1.689084	-0.505236	0.546093
C	4.994926	-0.453996	-2.095348
C	5.738021	1.908217	-1.498672
C	-2.715740	-0.105320	1.594858
C	-2.158129	0.151708	-0.729453
C	-3.384428	0.680703	-0.586905
C	-3.848139	0.481899	0.789266
C	-1.332388	0.101817	-1.959179
C	-4.258724	1.305793	-1.625950
C	-5.131956	0.265731	-2.264854
C	-6.453592	0.216485	-2.155008
H	3.156311	-1.207903	-0.391135
H	1.779545	0.935615	1.358154
H	4.775049	-0.372069	2.944535
H	3.729568	1.023249	2.687516
H	3.244471	-0.242653	3.806552
H	3.931112	-2.686728	2.302648
H	2.293326	-2.474824	2.909759
H	2.568192	-2.885419	1.215727
H	4.079156	1.611387	0.542630
H	-1.670065	-1.588985	0.412330
H	4.025206	-0.740510	-2.506409
H	5.402610	-1.336083	-1.597757
H	5.648170	-0.229436	-2.938004
H	5.486244	2.297130	-2.488815
H	6.796120	1.636158	-1.537341
H	5.624008	2.717741	-0.777946
H	-2.321939	0.666367	2.261086
H	-3.051097	-0.936452	2.214582
H	-1.149068	-0.934109	-2.251803
H	-1.808143	0.610886	-2.794592
H	-0.355322	0.562221	-1.797993
H	-3.642295	1.787635	-2.388465
H	-4.874363	2.085252	-1.172624
H	-4.612513	-0.495855	-2.839669
H	-7.030520	-0.561471	-2.638608
H	-7.008105	0.957161	-1.590356

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	1.430465
O1	C10	1.337201
O2	C10	1.210533
O3	C18	1.216081
C4	C8	1.509158
C4	C5	1.496958
C4	C7	1.509990
C4	C6	1.519420
C5	H23	1.085421
C5	C6	1.521690
C5	C9	1.474674
C6	H24	1.084109
C6	C10	1.471727
C7	H27	1.091385
C7	H26	1.089039
C7	H25	1.091650
C8	H30	1.087232
C8	H29	1.091608
C8	H28	1.091565
C9	H31	1.085788
C9	C11	1.336436
C11	C14	1.497910
C11	C13	1.506304
C12	H32	1.092138
C12	C15	1.521139
C12	C16	1.509502
C13	H33	1.091521
C13	H34	1.091733
C13	H35	1.089598
C14	H38	1.089850
C14	H37	1.093199
C14	H36	1.093173
C15	H40	1.089634
C15	C18	1.508686
C15	H39	1.092904
C16	C19	1.482081
C16	C17	1.343118
C17	C18	1.465741
C17	C20	1.494907
C19	H41	1.091960
C19	H42	1.087846
C19	H43	1.092067
C20	H44	1.092513
C20	C21	1.500820
C20	H45	1.091821
C21	C22	1.327107
C21	H46	1.086392
C22	H48	1.083936
C22	H47	1.082557

Solvation input


CPCM Dielectric	-0.03645187Eh
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	-965.41730982	Eh
Nuclear Repulsion	1772.08975776	Eh
Electronic Energy	-2737.50706759	Eh
One Electron Energy	-4830.37781453	Eh
Two Electron Energy	2092.87074694	Eh
Potential Energy	-1926.40715307	Eh
Kinetic Energy	960.98984325	Eh
Virial Ratio	2.00460719
Dispersion correction	-0.021852353	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.28424	-20.91702	2.36722
y	0.55976	-0.20999	0.34977
z	-6.25865	5.61557	-0.64308
μ [Debye]			6.29813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41730982	Eh
Final Single Point Energy	-965.43916217
CPCM Dielectric	-0.03645187	Eh
Nuclear Repulsion	1772.08975776	Eh
Dispersion correction	-0.021852353	Eh

Report data

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