Allethrin_CONF274_water

Title:	Allethrin_CONF274_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453432
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_CONF274_water
O	-0.026390	0.783908	0.095911
O	-0.857780	2.844917	-0.087656
O	4.372973	1.323275	-1.173977
C	-2.395843	0.253387	-1.935127
C	-2.494679	-0.479563	-0.639475
C	-2.257908	1.016802	-0.625566
C	-1.185625	0.024359	-2.806890
C	-3.649265	0.548721	-2.721184
C	-3.768288	-1.039140	-0.119763
C	-0.996509	1.645105	-0.192692
C	-3.984457	-1.333326	1.165038
C	1.231598	1.308915	0.530935
C	-5.266657	-1.956249	1.623749
C	-2.966408	-1.091002	2.237784
C	2.082740	1.879954	-0.596206
C	2.026748	0.156304	1.083093
C	3.246199	0.080321	0.527216
C	3.379967	1.112650	-0.505000
C	1.459795	-0.703772	2.148446
C	4.333714	-0.899541	0.835077
C	4.117824	-2.193390	0.107449
C	3.977289	-3.372186	0.701163
H	-1.614640	-1.067478	-0.394716
H	-3.113846	1.638015	-0.385441
H	-0.923010	0.927537	-3.361010
H	-0.308820	-0.295744	-2.246797
H	-1.403223	-0.756315	-3.538234
H	-3.496405	1.412669	-3.370297
H	-3.914160	-0.298338	-3.357061
H	-4.504368	0.766318	-2.081498
H	-4.552177	-1.250788	-0.841122
H	1.060155	2.043942	1.322513
H	-5.079828	-2.906850	2.130088
H	-5.775153	-1.316619	2.349519
H	-5.952026	-2.143484	0.797416
H	-2.166620	-0.420731	1.925158
H	-3.434744	-0.664155	3.127441
H	-2.504809	-2.031354	2.552723
H	2.260789	2.951018	-0.499616
H	1.629117	1.711582	-1.576273
H	2.192516	-1.399952	2.551233
H	0.616302	-1.286411	1.770656
H	1.073738	-0.092280	2.966812
H	5.293950	-0.468970	0.537486
H	4.388064	-1.082222	1.909869
H	4.068770	-2.129302	-0.975637
H	3.825614	-4.278388	0.128819
H	4.022789	-3.477395	1.779153

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	1.430878
O1	C10	1.328940
O2	C10	1.212364
O3	C18	1.215711
C4	C5	1.491877
C4	C6	1.522097
C4	C7	1.508990
C4	C8	1.508700
C5	C6	1.515045
C5	C9	1.485028
C5	H23	1.086287
C6	C10	1.474202
C6	H24	1.084525
C7	H25	1.091671
C7	H27	1.091634
C7	H26	1.088557
C8	H30	1.089838
C8	H28	1.091384
C8	H29	1.091796
C9	C11	1.335660
C9	H31	1.086110
C11	C13	1.497493
C11	C14	1.498642
C12	C16	1.505209
C12	H32	1.093734
C12	C15	1.523475
C13	H34	1.092903
C13	H33	1.093127
C13	H35	1.089777
C14	H37	1.092258
C14	H38	1.093857
C14	H36	1.089339
C15	H39	1.090050
C15	H40	1.093002
C15	C18	1.509924
C16	C17	1.342324
C16	C19	1.481939
C17	C18	1.465970
C17	C20	1.495860
C19	H41	1.088018
C19	H42	1.092554
C19	H43	1.092101
C20	H45	1.091560
C20	H44	1.093620
C20	C21	1.500032
C21	H46	1.086089
C21	C22	1.327331
C22	H47	1.082490
C22	H48	1.084067

Solvation input


CPCM Dielectric	-0.03686942Eh
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	-965.41568557	Eh
Nuclear Repulsion	1832.60560151	Eh
Electronic Energy	-2798.02128708	Eh
One Electron Energy	-4950.84706452	Eh
Two Electron Energy	2152.82577745	Eh
Potential Energy	-1926.41782009	Eh
Kinetic Energy	961.00213453	Eh
Virial Ratio	2.00459265
Dispersion correction	-0.024287137	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.12891	15.47967	-1.64925
y	-15.07104	13.25966	-1.81138
z	3.45552	-2.07744	1.37809
μ [Debye]			7.14433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41568557	Eh
Final Single Point Energy	-965.4399727
CPCM Dielectric	-0.03686942	Eh
Nuclear Repulsion	1832.60560151	Eh
Dispersion correction	-0.024287137	Eh

Report data

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