Empenthrin-EZ_CONF193_water

Title:	Empenthrin-EZ_CONF193_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459222
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_CONF193_water
O	-0.742226	0.141859	-0.103393
O	0.290969	0.093640	1.877572
C	2.422253	1.735247	0.126561
C	2.909582	0.380692	0.509394
C	1.541416	0.517175	-0.123150
C	2.066285	2.720169	1.211439
C	2.969888	2.390331	-1.117473
C	4.001987	-0.316063	-0.218720
C	0.339141	0.238057	0.676928
C	4.058529	-1.634611	-0.424984
C	2.996051	-2.587631	0.029260
C	5.211778	-2.264181	-1.143762
C	-1.989946	-0.218104	0.514667
C	-3.097579	0.161729	-0.436432
C	-1.982211	-1.652782	0.802642
C	-3.079446	-0.494021	-1.781540
C	-4.018992	1.022284	0.001074
C	-5.237399	1.497822	-0.720509
C	-1.996747	-2.832408	1.027589
C	-6.498895	0.833104	-0.173365
H	2.873585	0.181805	1.578099
H	1.457233	0.229261	-1.165073
H	1.278057	3.399191	0.881413
H	1.737191	2.243093	2.132794
H	2.940317	3.326936	1.456047
H	2.255544	3.113667	-1.514576
H	3.893712	2.927926	-0.894470
H	3.185050	1.671489	-1.908137
H	4.821394	0.300249	-0.578679
H	2.516937	-3.066900	-0.828639
H	3.432371	-3.393055	0.624921
H	2.217301	-2.117522	0.627113
H	5.943886	-1.526814	-1.472304
H	5.723160	-2.987482	-0.503630
H	4.870402	-2.817909	-2.022044
H	-2.113551	0.331540	1.451013
H	-3.181748	-1.577704	-1.690041
H	-3.885217	-0.144181	-2.422291
H	-2.140686	-0.309740	-2.306866
H	-3.913951	1.401244	1.014674
H	-5.165259	1.320577	-1.793790
H	-5.319846	2.579688	-0.589256
H	-2.001842	-3.881420	1.224155
H	-6.480619	-0.243589	-0.345440
H	-6.601122	0.995544	0.900533
H	-7.390950	1.234121	-0.655641

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	C13	1.438185
O1	C9	1.336978
O2	C9	1.210257
C3	C4	1.489587
C3	C6	1.507894
C3	C7	1.508860
C3	C5	1.523788
C4	C5	1.513479
C4	H21	1.087650
C4	C8	1.486259
C5	H22	1.084244
C5	C9	1.470883
C6	H24	1.088485
C6	H25	1.091756
C6	H23	1.091463
C7	H27	1.091874
C7	H28	1.090036
C7	H26	1.091418
C8	H29	1.086664
C8	C10	1.335781
C10	C11	1.497813
C10	C12	1.497659
C11	H31	1.092655
C11	H32	1.088523
C11	H30	1.093270
C12	H33	1.089785
C12	H34	1.092907
C12	H35	1.092946
C13	C14	1.508547
C13	C15	1.463315
C13	H36	1.092763
C14	C17	1.334529
C14	C16	1.496547
C15	C19	1.200970
C16	H37	1.092340
C16	H39	1.091420
C16	H38	1.087298
C17	H40	1.087212
C17	C18	1.493765
C18	H42	1.092913
C18	H41	1.090207
C18	C20	1.527281
C19	H43	1.067282
C20	H46	1.090489
C20	H45	1.090914
C20	H44	1.090510

Solvation input


CPCM Dielectric	-0.02545838Eh
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	-851.99867711	Eh
Nuclear Repulsion	1536.45516061	Eh
Electronic Energy	-2388.45383773	Eh
One Electron Energy	-4206.64456325	Eh
Two Electron Energy	1818.19072552	Eh
Potential Energy	-1699.98652184	Eh
Kinetic Energy	847.98784472	Eh
Virial Ratio	2.00472982
Dispersion correction	-0.020106254	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.78489	-1.02228	-0.23739
y	2.91266	-2.70797	0.20470
z	-8.64068	7.36702	-1.27367
μ [Debye]			3.33400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99867711	Eh
Final Single Point Energy	-852.01878337
CPCM Dielectric	-0.02545838	Eh
Nuclear Repulsion	1536.45516061	Eh
Dispersion correction	-0.020106254	Eh

Report data

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