Allethrin_RR_CONF125_water

Title:	Allethrin_RR_CONF125_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453564
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_RR_CONF125_water
O	-0.088131	0.015556	-0.072059
O	0.985056	0.653954	-1.935522
O	-3.652379	-2.925819	-0.142335
C	2.982810	1.941021	0.136046
C	3.520819	0.644962	-0.358854
C	2.102403	0.698207	0.179738
C	3.424410	2.447981	1.487596
C	2.707418	3.048544	-0.850140
C	4.557420	-0.126424	0.374515
C	0.975730	0.477596	-0.737951
C	4.581887	-1.457394	0.481958
C	-1.271730	-0.347124	-0.783796
C	5.670127	-2.160937	1.232858
C	3.538419	-2.352433	-0.113810
C	-1.551889	-1.838873	-0.672508
C	-2.463198	0.327965	-0.156056
C	-3.457064	-0.552235	0.088351
C	-2.988793	-1.910777	-0.225472
C	-2.466377	1.794454	0.055788
C	-4.806439	-0.331981	0.589029
C	-5.537986	0.771392	0.411021
C	-6.919421	0.952306	0.935962
H	3.568361	0.567753	-1.443074
H	1.956670	0.284914	1.170935
H	3.577781	1.643829	2.207241
H	4.360821	3.002817	1.400549
H	2.677405	3.126439	1.903273
H	1.884266	3.680928	-0.511486
H	3.591926	3.682380	-0.937804
H	2.468319	2.686967	-1.847660
H	5.357209	0.445870	0.836464
H	-1.190613	-0.031897	-1.826472
H	6.221368	-2.839787	0.577587
H	6.381961	-1.464356	1.675169
H	5.254883	-2.776433	2.035009
H	2.855248	-1.834188	-0.783905
H	4.004979	-3.164219	-0.676444
H	2.943095	-2.825531	0.672008
H	-0.915688	-2.303447	0.084851
H	-1.400931	-2.382666	-1.605134
H	-2.829532	2.306122	-0.839401
H	-1.464675	2.174016	0.254191
H	-3.117850	2.081612	0.880441
H	-5.250012	-1.164038	1.129323
H	-5.137071	1.598506	-0.166039
H	-7.277988	0.065404	1.457937
H	-6.964834	1.796472	1.627897
H	-7.616513	1.181370	0.127316

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	1.427940
O1	C10	1.337420
O2	C10	1.210523
O3	C18	1.215553
C4	C7	1.509538
C4	C6	1.523684
C4	C5	1.488002
C4	C8	1.508314
C5	H23	1.088005
C5	C6	1.518163
C5	C9	1.485735
C6	H24	1.083753
C6	C10	1.469767
C7	H26	1.091918
C7	H25	1.089987
C7	H27	1.091379
C8	H28	1.091868
C8	H30	1.087636
C8	H29	1.091690
C9	H31	1.086545
C9	C11	1.335524
C11	C14	1.498286
C11	C13	1.497695
C12	C16	1.506452
C12	H32	1.092301
C12	C15	1.521903
C13	H33	1.092742
C13	H35	1.093028
C13	H34	1.089758
C14	H37	1.092351
C14	H36	1.088268
C14	H38	1.093500
C15	H40	1.090087
C15	C18	1.506554
C15	H39	1.092782
C16	C19	1.481715
C16	C17	1.349910
C17	C20	1.456023
C17	C18	1.470850
C19	H41	1.093183
C19	H42	1.089421
C19	H43	1.089463
C20	H44	1.086735
C20	C21	1.335769
C21	C22	1.488844
C21	H45	1.085287
C22	H48	1.091932
C22	H47	1.092453
C22	H46	1.089781

Solvation input


CPCM Dielectric	-0.03452955Eh
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	-965.42302921	Eh
Nuclear Repulsion	1780.15998248	Eh
Electronic Energy	-2745.58301169	Eh
One Electron Energy	-4846.52097877	Eh
Two Electron Energy	2100.93796709	Eh
Potential Energy	-1926.42902870	Eh
Kinetic Energy	961.00599949	Eh
Virial Ratio	2.00459626
Dispersion correction	-0.021965722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.94101	-12.05642	0.88459
y	9.08917	-7.19882	1.89035
z	7.07657	-6.16189	0.91468
μ [Debye]			5.79205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42302921	Eh
Final Single Point Energy	-965.44499493
CPCM Dielectric	-0.03452955	Eh
Nuclear Repulsion	1780.15998248	Eh
Dispersion correction	-0.021965722	Eh

Report data

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