Bioallethrin_CONF228_water

Title:	Bioallethrin_CONF228_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454047
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_CONF228_water
O	-0.421179	0.118819	0.315580
O	0.738628	2.028315	0.358888
O	-4.542027	1.194942	-1.303822
C	2.729246	0.343818	-1.413034
C	3.245774	0.371278	-0.007068
C	1.806602	-0.029216	-0.264096
C	3.121685	-0.791712	-2.326629
C	2.568651	1.654865	-2.141481
C	4.179020	-0.650886	0.511607
C	0.694828	0.834440	0.163203
C	5.365807	-0.425521	1.084275
C	-1.615579	0.798077	0.717414
C	5.972143	0.929028	1.286653
C	6.211279	-1.564454	1.569613
C	-2.305078	1.535750	-0.424289
C	-2.590143	-0.265852	1.148952
C	-3.748238	-0.187068	0.475310
C	-3.663053	0.882350	-0.524656
C	-2.210397	-1.232715	2.205479
C	-4.962212	-1.049587	0.597618
C	-4.928359	-2.155322	-0.416756
C	-5.789594	-2.289151	-1.417492
H	3.363834	1.371222	0.397583
H	1.594151	-1.089845	-0.188002
H	4.112110	-0.615741	-2.750429
H	3.142539	-1.755516	-1.819846
H	2.417114	-0.871458	-3.156433
H	3.472464	1.856756	-2.719422
H	1.733527	1.617816	-2.843697
H	2.416342	2.502044	-1.477159
H	3.856790	-1.683211	0.408934
H	-1.393664	1.459652	1.559227
H	5.351677	1.746964	0.926512
H	6.933603	0.993464	0.771097
H	6.180129	1.105788	2.344658
H	5.731518	-2.530378	1.414370
H	6.430198	-1.463179	2.635542
H	7.176816	-1.580437	1.057777
H	-1.772341	1.426932	-1.371405
H	-2.411831	2.604217	-0.233822
H	-1.727488	-0.724148	3.041578
H	-3.065590	-1.789671	2.582962
H	-1.489468	-1.956550	1.818982
H	-5.861735	-0.445412	0.460924
H	-5.012528	-1.477584	1.601540
H	-4.121275	-2.873356	-0.302984
H	-5.711987	-3.105858	-2.123631
H	-6.603599	-1.589473	-1.567469

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	1.334468
O1	C12	1.431591
O2	C10	1.210598
O3	C18	1.215487
C4	C6	1.520028
C4	C5	1.498097
C4	C8	1.508400
C4	C7	1.509335
C5	C6	1.515808
C5	H23	1.085158
C5	C9	1.478104
C6	H24	1.084371
C6	C10	1.471233
C7	H26	1.089120
C7	H27	1.091492
C7	H25	1.091565
C8	H28	1.091629
C8	H30	1.087306
C8	H29	1.091747
C9	C11	1.336863
C9	H31	1.086310
C11	C14	1.499181
C11	C13	1.497799
C12	C16	1.505970
C12	H32	1.093424
C12	C15	1.524157
C13	H35	1.092647
C13	H34	1.092866
C13	H33	1.087979
C14	H37	1.092880
C14	H38	1.092929
C14	H36	1.089624
C15	H40	1.090548
C15	H39	1.092098
C15	C18	1.510331
C16	C17	1.342082
C16	C19	1.481648
C17	C18	1.466575
C17	C20	1.494199
C19	H41	1.091285
C19	H43	1.092271
C19	H42	1.088140
C20	H45	1.092507
C20	C21	1.500917
C20	H44	1.092179
C21	H46	1.086233
C21	C22	1.327068
C22	H47	1.082435
C22	H48	1.083811

Solvation input


CPCM Dielectric	-0.03835226Eh
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	-965.41961256	Eh
Nuclear Repulsion	1768.49439995	Eh
Electronic Energy	-2733.91401250	Eh
One Electron Energy	-4823.32882309	Eh
Two Electron Energy	2089.41481059	Eh
Potential Energy	-1926.42417496	Eh
Kinetic Energy	961.00456241	Eh
Virial Ratio	2.00459420
Dispersion correction	-0.021661903	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.63339	-20.87322	1.76017
y	-8.67283	7.00565	-1.66718
z	0.40441	0.99929	1.40370
μ [Debye]			7.12070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41961256	Eh
Final Single Point Energy	-965.44127446
CPCM Dielectric	-0.03835226	Eh
Nuclear Repulsion	1768.49439995	Eh
Dispersion correction	-0.021661903	Eh

Report data

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