Empenthrin-EZ_CONF50_octanol

Title:	Empenthrin-EZ_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419994
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Empenthrin-EZ_CONF50_octanol
O	-1.027829	-1.145685	-0.346562
O	-0.261181	0.040408	1.391116
C	1.673382	1.125191	-0.847159
C	2.405231	0.187909	0.065882
C	1.095158	-0.251113	-0.558124
C	1.040277	2.359478	-0.252655
C	2.177156	1.344840	-2.253056
C	3.647117	-0.506809	-0.327741
C	-0.103858	-0.412074	0.283033
C	4.754156	-0.640207	0.410329
C	4.936550	-0.080720	1.788844
C	5.932212	-1.408731	-0.110115
C	-2.317251	-1.285815	0.279821
C	-3.179218	-0.086367	-0.043885
C	-2.880756	-2.529471	-0.236100
C	-3.524748	0.101719	-1.489139
C	-3.545394	0.717892	0.955483
C	-4.345977	1.976446	0.863037
C	-3.370562	-3.543819	-0.650960
C	-3.461635	3.211806	1.022606
H	2.324686	0.447737	1.115958
H	1.163749	-0.952439	-1.382859
H	0.137380	2.639764	-0.800092
H	0.776230	2.248044	0.796646
H	1.737256	3.197060	-0.323144
H	2.986341	2.078539	-2.257318
H	2.551920	0.435330	-2.720476
H	1.378504	1.732732	-2.888622
H	3.643841	-0.965827	-1.312252
H	4.153354	0.612618	2.090686
H	4.974129	-0.883394	2.531014
H	5.889876	0.448675	1.862414
H	6.195021	-2.228736	0.563938
H	5.746139	-1.833500	-1.096746
H	6.818586	-0.772253	-0.179270
H	-2.199503	-1.381293	1.362921
H	-4.183949	-0.692468	-1.847764
H	-4.023247	1.050160	-1.676246
H	-2.631853	0.076315	-2.117105
H	-3.204714	0.466762	1.956844
H	-5.096872	1.972005	1.657863
H	-4.895075	2.037228	-0.077251
H	-3.791278	-4.455213	-1.013844
H	-2.734342	3.280277	0.212151
H	-4.059784	4.123977	1.012946
H	-2.907851	3.189047	1.962569

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	1.337272
O1	C13	1.440348
O2	C9	1.207203
C3	C4	1.499248
C3	C7	1.509497
C3	C6	1.509212
C3	C5	1.520558
C4	H21	1.084739
C4	C5	1.516052
C4	C8	1.476433
C5	H22	1.084781
C5	C9	1.473463
C6	H24	1.087737
C6	H25	1.091921
C6	H23	1.092461
C7	H26	1.092297
C7	H27	1.089100
C7	H28	1.091902
C8	H29	1.086264
C8	C10	1.337190
C10	C11	1.498865
C10	C12	1.499769
C11	H31	1.093853
C11	H30	1.088679
C11	H32	1.092933
C12	H35	1.093410
C12	H33	1.093537
C12	H34	1.090180
C13	C15	1.459586
C13	H36	1.093657
C13	C14	1.512101
C14	C16	1.497841
C14	C17	1.334037
C15	C19	1.200384
C16	H38	1.087681
C16	H37	1.092653
C16	H39	1.091901
C17	H40	1.087131
C17	C18	1.494469
C18	H42	1.090571
C18	C20	1.527625
C18	H41	1.093440
C19	H43	1.067392
C20	H46	1.091204
C20	H45	1.090840
C20	H44	1.091092

Solvation input


CPCM Dielectric	-0.02115322Eh
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	-852.01266141	Eh
Nuclear Repulsion	1545.13531226	Eh
Electronic Energy	-2397.14797367	Eh
One Electron Energy	-4223.87117692	Eh
Two Electron Energy	1826.72320325	Eh
Potential Energy	-1699.97955219	Eh
Kinetic Energy	847.96689078	Eh
Virial Ratio	2.00477114
Dispersion correction	-0.020358928	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.94001	-9.83977	0.10024
y	14.72410	-14.43062	0.29348
z	-2.47418	1.69309	-0.78109
μ [Debye]			2.13614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.01266141	Eh
Final Single Point Energy	-852.03302033
CPCM Dielectric	-0.02115322	Eh
Nuclear Repulsion	1545.13531226	Eh
Dispersion correction	-0.020358928	Eh

Report data

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