Allethrin_CONF48_water

Title:	Allethrin_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453449
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_CONF48_water
O	0.222398	0.561917	-0.047701
O	-0.838041	-0.026369	1.838066
O	4.307445	2.537721	-0.723051
C	-2.469245	-1.806917	-0.193744
C	-3.268608	-0.623039	0.227231
C	-1.854564	-0.416430	-0.293223
C	-1.997166	-2.781960	0.856918
C	-2.761011	-2.470119	-1.518302
C	-4.424989	-0.104827	-0.541332
C	-0.805759	0.042040	0.629365
C	-5.016269	1.072983	-0.320647
C	1.364893	1.052153	0.661982
C	-6.205329	1.507278	-1.121324
C	-4.552235	2.051943	0.713155
C	1.984786	2.215836	-0.098145
C	2.445579	-0.000081	0.714810
C	3.612058	0.462676	0.236992
C	3.434372	1.830279	-0.258138
C	2.176164	-1.346126	1.273010
C	4.916179	-0.263294	0.142175
C	4.979343	-1.092755	-1.106092
C	5.157959	-2.407899	-1.123557
H	-3.344098	-0.500895	1.303966
H	-1.762912	-0.035343	-1.303738
H	-1.903243	-2.338596	1.845587
H	-2.713316	-3.601975	0.937230
H	-1.032903	-3.216174	0.585576
H	-3.600088	-3.162420	-1.424837
H	-3.002449	-1.756351	-2.305233
H	-1.895673	-3.045175	-1.852025
H	-4.823401	-0.739107	-1.327579
H	1.077262	1.345140	1.673792
H	-5.997214	2.436076	-1.658820
H	-6.506468	0.755259	-1.850182
H	-7.061479	1.712080	-0.473551
H	-4.332816	3.016785	0.250750
H	-5.335588	2.237509	1.451128
H	-3.658664	1.730918	1.244950
H	1.889347	3.168111	0.423862
H	1.533018	2.338714	-1.085047
H	1.430498	-1.873786	0.673589
H	1.773203	-1.272219	2.284387
H	3.070509	-1.964336	1.303561
H	5.729749	0.467426	0.137111
H	5.065585	-0.896845	1.018007
H	4.858667	-0.555780	-2.042390
H	5.190934	-2.960971	-2.053343
H	5.279275	-2.979626	-0.210618

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	1.431529
O1	C10	1.336337
O2	C10	1.211066
O3	C18	1.216090
C4	C6	1.523543
C4	C5	1.489217
C4	C8	1.509774
C4	C7	1.509125
C5	C6	1.520881
C5	H23	1.086267
C5	C9	1.482042
C6	H24	1.083867
C6	C10	1.470155
C7	H25	1.087593
C7	H27	1.091774
C7	H26	1.091671
C8	H30	1.091270
C8	H29	1.089503
C8	H28	1.091818
C9	C11	1.336245
C9	H31	1.085922
C11	C14	1.497477
C11	C13	1.497852
C12	C16	1.509261
C12	H32	1.091940
C12	C15	1.521913
C13	H35	1.092953
C13	H33	1.093105
C13	H34	1.089702
C14	H36	1.092192
C14	H38	1.088270
C14	H37	1.092099
C15	C18	1.508493
C15	H40	1.092323
C15	H39	1.090150
C16	C17	1.342806
C16	C19	1.481894
C17	C18	1.465286
C17	C20	1.495578
C19	H43	1.087644
C19	H42	1.091203
C19	H41	1.092588
C20	H45	1.091234
C20	C21	1.500055
C20	H44	1.093560
C21	C22	1.327333
C21	H46	1.086075
C22	H47	1.082348
C22	H48	1.083996

Solvation input


CPCM Dielectric	-0.03397146Eh
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	-965.41751907	Eh
Nuclear Repulsion	1794.57423703	Eh
Electronic Energy	-2759.99175610	Eh
One Electron Energy	-4875.24947567	Eh
Two Electron Energy	2115.25771957	Eh
Potential Energy	-1926.42102309	Eh
Kinetic Energy	961.00350402	Eh
Virial Ratio	2.00459313
Dispersion correction	-0.022854001	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.72744	17.18296	-1.54449
y	-10.95654	9.71165	-1.24489
z	-2.38042	2.36282	-0.01760
μ [Debye]			5.04244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41751907	Eh
Final Single Point Energy	-965.44037307
CPCM Dielectric	-0.03397146	Eh
Nuclear Repulsion	1794.57423703	Eh
Dispersion correction	-0.022854001	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License