Allethrin_CONF140_water

Title:	Allethrin_CONF140_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453393
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_CONF140_water
O	0.240077	1.832840	-0.299015
O	0.318954	-0.353704	-0.763098
O	4.537425	0.349477	-1.544666
C	-2.584902	0.155732	-1.832044
C	-2.654564	-0.437314	-0.460169
C	-1.783927	0.788748	-0.706994
C	-1.898452	-0.629847	-2.922264
C	-3.732039	0.987290	-2.355015
C	-3.836921	-0.310726	0.411612
C	-0.322928	0.660233	-0.607533
C	-4.255604	-1.194414	1.324234
C	1.655771	1.905825	-0.111369
C	-5.489211	-0.927532	2.133283
C	-3.582751	-2.496532	1.633841
C	2.508938	1.666340	-1.353036
C	2.188086	0.948176	0.923065
C	3.314038	0.346158	0.507073
C	3.589781	0.724689	-0.878877
C	1.514527	0.790348	2.233393
C	4.144737	-0.641207	1.263401
C	3.531611	-2.008702	1.189992
C	3.082018	-2.687195	2.238702
H	-2.086412	-1.354767	-0.352980
H	-2.177813	1.732012	-0.346377
H	-1.159118	-1.334648	-2.549212
H	-2.644127	-1.204584	-3.474742
H	-1.406061	0.035260	-3.634461
H	-4.527667	0.344468	-2.736564
H	-4.164592	1.643033	-1.600943
H	-3.393919	1.617989	-3.179062
H	-4.417450	0.599599	0.296775
H	1.797326	2.923780	0.257413
H	-5.969613	0.010486	1.856210
H	-6.220226	-1.730894	2.010732
H	-5.255504	-0.885239	3.200340
H	-3.401596	-2.584905	2.706917
H	-4.228415	-3.334597	1.363082
H	-2.631150	-2.634410	1.126406
H	2.949798	2.586619	-1.738276
H	1.954728	1.212169	-2.176123
H	0.680921	0.088668	2.150742
H	1.102002	1.736348	2.583969
H	2.189051	0.401311	2.993924
H	5.152499	-0.664689	0.839987
H	4.244849	-0.335119	2.306842
H	3.447189	-2.440490	0.197032
H	2.638847	-3.668581	2.128589
H	3.147031	-2.290704	3.245555

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	1.336849
O1	C12	1.429940
O2	C10	1.210075
O3	C18	1.217410
C4	C5	1.496194
C4	C8	1.510268
C4	C6	1.519213
C4	C7	1.508949
C5	C9	1.474447
C5	C6	1.523863
C5	H23	1.084438
C6	C10	1.470009
C6	H24	1.083945
C7	H25	1.087441
C7	H26	1.091598
C7	H27	1.091806
C8	H29	1.088910
C8	H30	1.091403
C8	H28	1.091707
C9	H31	1.085768
C9	C11	1.337565
C11	C14	1.498032
C11	C13	1.499191
C12	H32	1.091911
C12	C16	1.506819
C12	C15	1.525445
C13	H35	1.093169
C13	H34	1.093065
C13	H33	1.089694
C14	H37	1.092037
C14	H36	1.091842
C14	H38	1.087219
C15	H39	1.090725
C15	C18	1.509886
C15	H40	1.091280
C16	C19	1.481739
C16	C17	1.342849
C17	C20	1.495655
C17	C18	1.462934
C19	H42	1.089952
C19	H43	1.088458
C19	H41	1.092742
C20	H45	1.092008
C20	H44	1.093350
C20	C21	1.500452
C21	H46	1.086065
C21	C22	1.327509
C22	H48	1.084059
C22	H47	1.082425

Solvation input


CPCM Dielectric	-0.03815568Eh
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	-965.41603816	Eh
Nuclear Repulsion	1831.90733188	Eh
Electronic Energy	-2797.32337005	Eh
One Electron Energy	-4950.69330682	Eh
Two Electron Energy	2153.36993677	Eh
Potential Energy	-1926.42556558	Eh
Kinetic Energy	961.00952741	Eh
Virial Ratio	2.00458529
Dispersion correction	-0.023171537	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.92381	20.55747	-2.36634
y	-8.21275	9.54804	1.33529
z	7.18238	-5.64058	1.54180
μ [Debye]			7.94071

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41603816	Eh
Final Single Point Energy	-965.4392097
CPCM Dielectric	-0.03815568	Eh
Nuclear Repulsion	1831.90733188	Eh
Dispersion correction	-0.023171537	Eh

Report data

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