Empenthrin-EZ_CONF101_water

Title:	Empenthrin-EZ_CONF101_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419975
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_CONF101_water
O	-1.019811	-1.103903	-0.363220
O	-0.285525	0.134850	1.351200
C	1.925803	0.897261	-0.739993
C	2.480389	-0.081261	0.248334
C	1.185249	-0.403997	-0.457874
C	1.385784	2.214063	-0.240314
C	2.571353	0.998366	-2.099755
C	3.685045	-0.896854	-0.045245
C	-0.083364	-0.406763	0.288839
C	4.916256	-0.624342	0.395232
C	5.249461	0.564641	1.243098
C	6.077536	-1.506999	0.053342
C	-2.350491	-1.127730	0.192120
C	-3.102563	0.125669	-0.180206
C	-2.987912	-2.318038	-0.362493
C	-3.369449	0.339371	-1.642887
C	-3.493001	0.952785	0.789531
C	-4.266255	2.220568	0.614852
C	-3.548510	-3.285865	-0.798826
C	-5.317463	2.402070	1.704204
H	2.361967	0.221451	1.284803
H	1.240860	-1.138294	-1.254410
H	1.089673	2.188157	0.805717
H	2.156568	2.980439	-0.338518
H	0.525752	2.538968	-0.829083
H	3.457338	1.634692	-2.049973
H	2.880776	0.030255	-2.491862
H	1.883579	1.445118	-2.819889
H	3.543472	-1.771573	-0.673522
H	5.997718	1.187756	0.746723
H	4.388968	1.194135	1.463080
H	5.691875	0.254149	2.192950
H	6.551695	-1.899215	0.956692
H	5.782389	-2.353058	-0.566949
H	6.849508	-0.947573	-0.481075
H	-2.300815	-1.230225	1.279500
H	-3.336711	1.393883	-1.911712
H	-2.636549	-0.173374	-2.265814
H	-4.352145	-0.041056	-1.930121
H	-3.235946	0.698615	1.815219
H	-4.742351	2.253342	-0.366286
H	-3.573013	3.068150	0.647102
H	-4.035766	-4.149365	-1.194058
H	-4.861746	2.418535	2.695397
H	-5.856285	3.340443	1.572613
H	-6.049408	1.593636	1.689045

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	1.337205
O1	C13	1.442109
O2	C9	1.209473
C3	C6	1.508399
C3	C7	1.508612
C3	C5	1.523576
C3	C4	1.497285
C4	H21	1.086244
C4	C5	1.510058
C4	C8	1.484108
C5	H22	1.084783
C5	C9	1.472062
C6	H23	1.087444
C6	H24	1.091368
C6	H25	1.091727
C7	H26	1.091952
C7	H28	1.091427
C7	H27	1.089371
C8	C10	1.335726
C8	H29	1.086236
C10	C12	1.498180
C10	C11	1.497859
C11	H32	1.092865
C11	H31	1.088624
C11	H30	1.092954
C12	H33	1.093024
C12	H35	1.092932
C12	H34	1.089811
C13	C15	1.459703
C13	H36	1.093329
C13	C14	1.508393
C14	C16	1.502109
C14	C17	1.333024
C15	C19	1.200561
C16	H37	1.088731
C16	H38	1.089994
C16	H39	1.092209
C17	H40	1.087527
C17	C18	1.495228
C18	H42	1.095454
C18	H41	1.091042
C18	C20	1.524687
C19	H43	1.067361
C20	H44	1.091060
C20	H45	1.090041
C20	H46	1.090660

Solvation input


CPCM Dielectric	-0.02485438Eh
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	-851.99819257	Eh
Nuclear Repulsion	1531.68095034	Eh
Electronic Energy	-2383.67914290	Eh
One Electron Energy	-4197.12795148	Eh
Two Electron Energy	1813.44880858	Eh
Potential Energy	-1699.98390279	Eh
Kinetic Energy	847.98571023	Eh
Virial Ratio	2.00473178
Dispersion correction	-0.020199617	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.80916	-8.53911	0.27006
y	13.80289	-13.47839	0.32449
z	-2.00020	1.09205	-0.90815
μ [Debye]			2.54556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99819257	Eh
Final Single Point Energy	-852.01839218
CPCM Dielectric	-0.02485438	Eh
Nuclear Repulsion	1531.68095034	Eh
Dispersion correction	-0.020199617	Eh

Report data

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