Empenthrin-EZ_CONF444_water

Title:	Empenthrin-EZ_CONF444_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419908
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_CONF444_water
O	-0.856886	0.187082	0.323758
O	0.227110	-0.845854	1.984994
C	2.402783	1.372290	1.299120
C	2.804662	0.030013	0.796557
C	1.424847	0.559869	0.458755
C	2.162518	1.565293	2.775315
C	2.954512	2.602019	0.619781
C	3.810438	-0.157818	-0.281314
C	0.243801	-0.105920	1.027566
C	3.728966	-1.080930	-1.243404
C	2.582777	-2.035944	-1.377489
C	4.794189	-1.222301	-2.286744
C	-2.087405	-0.469633	0.690830
C	-3.210758	0.365842	0.118132
C	-2.036866	-1.853583	0.229984
C	-3.403449	1.662982	0.843251
C	-3.934729	-0.063449	-0.915865
C	-5.068338	0.635814	-1.593126
C	-1.970168	-2.994503	-0.137745
C	-4.713623	1.009057	-3.030346
H	2.791922	-0.750562	1.554170
H	1.284878	0.927479	-0.551339
H	3.084540	1.899136	3.254915
H	1.405636	2.331562	2.952352
H	1.846695	0.655256	3.280976
H	2.286210	3.452449	0.765172
H	3.924804	2.868651	1.043248
H	3.085735	2.464127	-0.453395
H	4.680877	0.492262	-0.257101
H	2.004952	-1.817460	-2.279696
H	2.947818	-3.059645	-1.488368
H	1.898938	-2.017723	-0.531043
H	4.373724	-1.112521	-3.289676
H	5.586885	-0.483717	-2.169994
H	5.247708	-2.215850	-2.250280
H	-2.183169	-0.471137	1.781897
H	-4.167331	2.289017	0.388717
H	-3.693527	1.483676	1.881436
H	-2.480511	2.245310	0.871923
H	-3.686350	-1.028902	-1.348399
H	-5.381292	1.526703	-1.048453
H	-5.930297	-0.037293	-1.606318
H	-1.911668	-4.007804	-0.467927
H	-3.888752	1.721741	-3.059466
H	-4.415855	0.132028	-3.606789
H	-5.565937	1.463221	-3.536359

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	1.338920
O1	C13	1.442288
O2	C9	1.210144
C3	C4	1.488551
C3	C6	1.508022
C3	C7	1.509351
C3	C5	1.524008
C4	C5	1.516162
C4	H21	1.087859
C4	C8	1.486160
C5	H22	1.083983
C5	C9	1.470269
C6	H24	1.091504
C6	H25	1.087936
C6	H23	1.091601
C7	H27	1.091734
C7	H28	1.089927
C7	H26	1.091328
C8	C10	1.335811
C8	H29	1.086671
C10	C11	1.497925
C10	C12	1.497746
C11	H31	1.092480
C11	H32	1.088319
C11	H30	1.093432
C12	H34	1.089726
C12	H35	1.092771
C12	H33	1.093030
C13	C15	1.459538
C13	H36	1.095263
C13	C14	1.512588
C14	C16	1.498499
C14	C17	1.333257
C15	C19	1.200571
C16	H39	1.091670
C16	H37	1.087215
C16	H38	1.092760
C17	H40	1.086682
C17	C18	1.494229
C18	C20	1.526674
C18	H41	1.090088
C18	H42	1.093719
C19	H43	1.067343
C20	H44	1.090495
C20	H46	1.090300
C20	H45	1.090932

Solvation input


CPCM Dielectric	-0.02554521Eh
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	-851.99799818	Eh
Nuclear Repulsion	1546.56568758	Eh
Electronic Energy	-2398.56368576	Eh
One Electron Energy	-4226.89391359	Eh
Two Electron Energy	1828.33022783	Eh
Potential Energy	-1699.97509203	Eh
Kinetic Energy	847.97709385	Eh
Virial Ratio	2.00474176
Dispersion correction	-0.020237795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.03969	-3.23997	-0.20028
y	8.71543	-7.89249	0.82294
z	-9.73686	8.72530	-1.01156
μ [Debye]			3.35345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99799818	Eh
Final Single Point Energy	-852.01823598
CPCM Dielectric	-0.02554521	Eh
Nuclear Repulsion	1546.56568758	Eh
Dispersion correction	-0.020237795	Eh

Report data

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