Allethrin_RS_CONF52_water

Title:	Allethrin_RS_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453851
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_RS_CONF52_water
O	-0.141784	0.361684	0.399075
O	1.086985	-1.381703	-0.287134
O	-4.497513	0.610231	1.815500
C	3.167399	0.780349	-1.142865
C	3.510585	0.418554	0.256836
C	2.067175	0.799687	-0.092929
C	3.188171	-0.254725	-2.238803
C	3.587101	2.148550	-1.626682
C	3.878385	-0.955759	0.672932
C	0.997108	-0.203842	-0.024397
C	3.710240	-1.421541	1.913021
C	-1.310467	-0.443619	0.581779
C	3.069856	-0.601210	2.994459
C	4.095772	-2.817753	2.288591
C	-2.127620	0.091145	1.749550
C	-2.223631	-0.336227	-0.615222
C	-3.463045	0.041987	-0.262568
C	-3.509854	0.292918	1.180365
C	-1.736821	-0.661902	-1.976141
C	-4.649283	0.245099	-1.151391
C	-4.642095	1.622376	-1.746012
C	-4.593275	1.877637	-3.047653
H	3.993165	1.205900	0.831361
H	1.761407	1.787372	0.230398
H	2.481576	0.010304	-3.027271
H	4.182593	-0.282791	-2.688133
H	2.953199	-1.261758	-1.906674
H	2.924453	2.504355	-2.417681
H	3.574574	2.885601	-0.822975
H	4.600382	2.115479	-2.031567
H	4.315759	-1.607961	-0.076850
H	-1.024152	-1.485459	0.740176
H	3.305904	0.459848	2.912908
H	3.379282	-0.936895	3.984699
H	1.980209	-0.691371	2.955241
H	3.231094	-3.369982	2.666306
H	4.835736	-2.818803	3.092883
H	4.508586	-3.372539	1.446299
H	-1.742307	1.049142	2.105746
H	-2.150676	-0.587355	2.602589
H	-0.960617	0.040503	-2.289251
H	-1.288939	-1.656898	-1.996820
H	-2.532427	-0.626231	-2.717326
H	-5.561353	0.104875	-0.564672
H	-4.665094	-0.503785	-1.945076
H	-4.666847	2.446470	-1.038947
H	-4.585593	2.892392	-3.424230
H	-4.565478	1.083234	-3.784736

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	1.430983
O1	C10	1.340233
O2	C10	1.210151
O3	C18	1.216369
C4	C5	1.485879
C4	C6	1.520931
C4	C7	1.507611
C4	C8	1.510696
C5	H23	1.087601
C5	C6	1.533307
C5	C9	1.482278
C6	H24	1.083308
C6	C10	1.468608
C7	H26	1.091586
C7	H25	1.091420
C7	H27	1.086111
C8	H30	1.091679
C8	H28	1.091503
C8	H29	1.090571
C9	H31	1.085742
C9	C11	1.335308
C11	C14	1.496361
C11	C13	1.500847
C12	C15	1.522301
C12	H32	1.092015
C12	C16	1.509375
C13	H35	1.094074
C13	H34	1.090415
C13	H33	1.090052
C14	H36	1.093295
C14	H37	1.092901
C14	H38	1.089798
C15	C18	1.508395
C15	H39	1.092291
C15	H40	1.090215
C16	C19	1.481603
C16	C17	1.342966
C17	C18	1.465337
C17	C20	1.496135
C19	H41	1.092659
C19	H42	1.091349
C19	H43	1.087941
C20	C21	1.500173
C20	H44	1.093514
C20	H45	1.091335
C21	H46	1.086133
C21	C22	1.327332
C22	H47	1.082403
C22	H48	1.084039

Solvation input


CPCM Dielectric	-0.03599066Eh
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	-965.41420441	Eh
Nuclear Repulsion	1823.37197443	Eh
Electronic Energy	-2788.78617883	Eh
One Electron Energy	-4933.21027409	Eh
Two Electron Energy	2144.42409525	Eh
Potential Energy	-1926.41219983	Eh
Kinetic Energy	960.99799542	Eh
Virial Ratio	2.00459544
Dispersion correction	-0.023636311	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.27774	-15.59476	1.68298
y	-0.60775	0.85081	0.24306
z	-6.38075	5.52397	-0.85677
μ [Debye]			4.83980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41420441	Eh
Final Single Point Energy	-965.43784072
CPCM Dielectric	-0.03599066	Eh
Nuclear Repulsion	1823.37197443	Eh
Dispersion correction	-0.023636311	Eh

Report data

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