Empenthrin-EZ_CONF400_octanol

Title:	Empenthrin-EZ_CONF400_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459175
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Empenthrin-EZ_CONF400_octanol
O	-0.718192	-0.378539	0.486164
O	-0.772433	1.553597	1.609334
C	2.175626	-0.521390	1.566272
C	2.157274	-0.190508	0.102711
C	1.330705	0.637714	1.059987
C	1.538063	-1.808556	2.029138
C	3.383689	-0.134835	2.385700
C	3.312752	0.451473	-0.570487
C	-0.144222	0.663551	1.086331
C	4.165397	-0.155394	-1.400953
C	4.086714	-1.604594	-1.771302
C	5.299050	0.596335	-2.030201
C	-2.155685	-0.442771	0.467259
C	-2.706361	0.335516	-0.701471
C	-2.491587	-1.860887	0.371710
C	-2.302042	-0.134702	-2.070904
C	-3.522917	1.360820	-0.458770
C	-4.215385	2.208526	-1.474521
C	-2.804049	-3.017186	0.290643
C	-5.733754	2.083119	-1.365003
H	1.594753	-0.893150	-0.504115
H	1.737741	1.614183	1.302135
H	2.300190	-2.588549	2.087861
H	1.105326	-1.700608	3.026155
H	0.759590	-2.172898	1.362457
H	3.805717	0.824510	2.088121
H	3.124789	-0.067411	3.444309
H	4.169536	-0.886829	2.285582
H	3.472443	1.504717	-0.356364
H	3.981240	-1.725731	-2.852724
H	5.010829	-2.119336	-1.494785
H	3.262464	-2.132044	-1.294015
H	5.315889	1.644250	-1.729888
H	6.261745	0.153504	-1.760707
H	5.238722	0.560444	-3.121368
H	-2.559209	-0.051380	1.405132
H	-2.068325	0.698249	-2.733380
H	-1.418452	-0.772229	-2.037967
H	-3.095201	-0.715152	-2.547276
H	-3.747245	1.604085	0.577177
H	-3.898412	1.953372	-2.486597
H	-3.934841	3.254324	-1.314343
H	-3.080786	-4.046122	0.230001
H	-6.085990	2.363388	-0.370870
H	-6.231095	2.732793	-2.086262
H	-6.061639	1.060316	-1.556199

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	C9	1.332514
O1	C13	1.439052
O2	C9	1.208455
C3	C7	1.510067
C3	C4	1.500610
C3	C6	1.509148
C3	C5	1.521098
C4	H21	1.085529
C4	C5	1.511802
C4	C8	1.483396
C5	H22	1.085268
C5	C9	1.475388
C6	H24	1.092226
C6	H23	1.092097
C6	H25	1.087763
C7	H27	1.091892
C7	H26	1.089497
C7	H28	1.092279
C8	H29	1.086588
C8	C10	1.336026
C10	C11	1.497842
C10	C12	1.498739
C11	H31	1.093348
C11	H30	1.093285
C11	H32	1.088758
C12	H33	1.090228
C12	H34	1.093393
C12	H35	1.093423
C13	H36	1.093446
C13	C15	1.460484
C13	C14	1.508279
C14	C16	1.503305
C14	C17	1.333010
C15	C19	1.200513
C16	H38	1.090072
C16	H39	1.092224
C16	H37	1.089635
C17	H40	1.087514
C17	C18	1.493274
C18	C20	1.527470
C18	H41	1.090813
C18	H42	1.094557
C19	H43	1.067225
C20	H44	1.091293
C20	H45	1.090706
C20	H46	1.090959

Solvation input


CPCM Dielectric	-0.02176716Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-852.00945621	Eh
Nuclear Repulsion	1545.40249503	Eh
Electronic Energy	-2397.41195124	Eh
One Electron Energy	-4224.25660075	Eh
Two Electron Energy	1826.84464950	Eh
Potential Energy	-1699.97780395	Eh
Kinetic Energy	847.96834774	Eh
Virial Ratio	2.00476564
Dispersion correction	-0.020652074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.23453	-7.73029	0.50424
y	0.06581	-0.95346	-0.88765
z	-9.15382	8.33933	-0.81449
μ [Debye]			3.31952

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.00945621	Eh
Final Single Point Energy	-852.03010828
CPCM Dielectric	-0.02176716	Eh
Nuclear Repulsion	1545.40249503	Eh
Dispersion correction	-0.020652074	Eh

Report data

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