Empenthrin-EZ_CONF77_water

Title:	Empenthrin-EZ_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413071
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_CONF77_water
O	-0.929196	-0.943580	-0.416076
O	-0.183157	0.388960	1.220965
C	1.960639	1.146437	-0.948906
C	2.557822	0.186451	0.032737
C	1.233976	-0.151144	-0.631402
C	1.441063	2.465366	-0.432619
C	2.532199	1.248894	-2.342562
C	3.740011	-0.641921	-0.273997
C	-0.000208	-0.179885	0.169354
C	4.788217	-0.860301	0.527482
C	4.952299	-0.283582	1.900547
C	5.918429	-1.741606	0.086324
C	-2.219113	-1.047249	0.218950
C	-3.086796	0.140306	-0.131763
C	-2.790360	-2.303761	-0.256625
C	-3.413431	0.306380	-1.583818
C	-3.488219	0.938578	0.859315
C	-4.359321	2.148137	0.772093
C	-3.284873	-3.329852	-0.635941
C	-5.618141	1.994819	1.621411
H	2.461125	0.502513	1.065737
H	1.273485	-0.893316	-1.420961
H	1.146631	2.432559	0.613621
H	2.222569	3.221848	-0.524786
H	0.584336	2.807018	-1.016718
H	3.407778	1.900982	-2.348079
H	2.831465	0.285804	-2.753488
H	1.795498	1.680468	-3.022457
H	3.743897	-1.123356	-1.247546
H	4.971819	-1.078168	2.650579
H	5.909128	0.237325	1.982380
H	4.170762	0.418435	2.182263
H	6.861301	-1.189059	0.066750
H	6.062697	-2.570875	0.783640
H	5.752602	-2.160796	-0.905884
H	-2.095996	-1.112316	1.303707
H	-2.509733	0.335363	-2.195277
H	-4.015264	-0.528093	-1.950818
H	-3.967217	1.220554	-1.782367
H	-3.167316	0.687910	1.867802
H	-4.635446	2.373329	-0.257974
H	-3.792646	3.010457	1.136380
H	-3.714308	-4.249246	-0.967194
H	-6.224305	2.900173	1.584217
H	-6.233841	1.166263	1.269916
H	-5.370514	1.804941	2.666808

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	1.441489
O1	C9	1.337526
O2	C9	1.209521
C3	C4	1.497272
C3	C7	1.509787
C3	C6	1.508670
C3	C5	1.520712
C4	H21	1.084590
C4	C8	1.475756
C4	C5	1.519085
C5	H22	1.084336
C5	C9	1.471478
C6	H23	1.087375
C6	H24	1.091564
C6	H25	1.091732
C7	H26	1.091736
C7	H27	1.089019
C7	H28	1.091440
C8	H29	1.086090
C8	C10	1.337458
C10	C11	1.498277
C10	C12	1.499566
C11	H30	1.092838
C11	H32	1.087654
C11	H31	1.092503
C12	H33	1.093023
C12	H34	1.093046
C12	H35	1.089814
C13	H36	1.093659
C13	C14	1.512005
C13	C15	1.459903
C14	C16	1.497576
C14	C17	1.334397
C15	C19	1.200536
C16	H37	1.091509
C16	H38	1.092354
C16	H39	1.087113
C17	C18	1.493137
C17	H40	1.087593
C18	H42	1.094267
C18	H41	1.089952
C18	C20	1.526262
C19	H43	1.067440
C20	H46	1.090976
C20	H44	1.090176
C20	H45	1.090477

Solvation input


CPCM Dielectric	-0.02551551Eh
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	-852.00018966	Eh
Nuclear Repulsion	1527.00928646	Eh
Electronic Energy	-2379.00947612	Eh
One Electron Energy	-4187.78995274	Eh
Two Electron Energy	1808.78047662	Eh
Potential Energy	-1699.98009587	Eh
Kinetic Energy	847.97990621	Eh
Virial Ratio	2.00474101
Dispersion correction	-0.019480943	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.98040	-6.81502	0.16538
y	10.99303	-10.87685	0.11618
z	-1.04729	0.27070	-0.77659
μ [Debye]			2.03969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.00018966	Eh
Final Single Point Energy	-852.0196706
CPCM Dielectric	-0.02551551	Eh
Nuclear Repulsion	1527.00928646	Eh
Dispersion correction	-0.019480943	Eh

Report data

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