Empenthrin-EZ_CONF368_water

Title:	Empenthrin-EZ_CONF368_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419920
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_CONF368_water
O	-0.738211	-0.479900	0.499109
O	-0.858079	1.487750	1.552606
C	2.149677	-0.520125	1.605512
C	2.138944	-0.214382	0.137534
C	1.275624	0.604944	1.072453
C	1.547641	-1.819962	2.079871
C	3.333731	-0.084019	2.434971
C	3.278018	0.456308	-0.531720
C	-0.197818	0.592420	1.072745
C	4.096265	-0.098659	-1.430519
C	3.994769	-1.517209	-1.899837
C	5.216805	0.687805	-2.040385
C	-2.175885	-0.575387	0.451126
C	-2.715635	0.165384	-0.743387
C	-2.478109	-2.002158	0.383395
C	-2.300124	-0.322355	-2.100308
C	-3.542566	1.193336	-0.555654
C	-4.167382	1.998133	-1.656205
C	-2.759788	-3.166810	0.311793
C	-5.247269	2.945356	-1.155138
H	1.606777	-0.944640	-0.463264
H	1.653047	1.596166	1.301106
H	2.336576	-2.569072	2.169308
H	1.090758	-1.707785	3.065025
H	0.798270	-2.224201	1.403240
H	3.727493	0.884913	2.130756
H	3.058069	-0.013278	3.488664
H	4.142893	-0.812528	2.353615
H	3.458804	1.489974	-0.250495
H	3.169686	-2.067182	-1.451064
H	3.877509	-1.560312	-2.985472
H	4.916085	-2.058746	-1.670460
H	5.250360	1.712063	-1.669550
H	6.182338	0.220200	-1.831058
H	5.122736	0.725323	-3.128758
H	-2.607139	-0.172224	1.371189
H	-1.401322	-0.937400	-2.060933
H	-3.083054	-0.927926	-2.562908
H	-2.096110	0.508171	-2.776466
H	-3.793252	1.478723	0.462967
H	-4.585787	1.329902	-2.414339
H	-3.390156	2.571743	-2.172538
H	-3.005937	-4.204229	0.263002
H	-5.676997	3.519591	-1.975752
H	-6.059837	2.401384	-0.671597
H	-4.847464	3.655193	-0.429592

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	1.441640
O1	C9	1.330772
O2	C9	1.211539
C3	C7	1.510025
C3	C4	1.499518
C3	C6	1.508986
C3	C5	1.521151
C4	H21	1.085098
C4	C5	1.513503
C4	C8	1.481626
C5	H22	1.085012
C5	C9	1.473495
C6	H24	1.091721
C6	H23	1.091597
C6	H25	1.087564
C7	H27	1.091450
C7	H26	1.089231
C7	H28	1.091828
C8	H29	1.086387
C8	C10	1.336172
C10	C11	1.497613
C10	C12	1.498690
C11	H32	1.093023
C11	H31	1.092800
C11	H30	1.088407
C12	H33	1.089839
C12	H34	1.093035
C12	H35	1.093075
C13	H36	1.093177
C13	C15	1.460001
C13	C14	1.505634
C14	C16	1.500591
C14	C17	1.332570
C15	C19	1.200368
C16	H39	1.090222
C16	H37	1.089805
C16	H38	1.092563
C17	H40	1.087142
C17	C18	1.499769
C18	H41	1.093784
C18	H42	1.095312
C18	C20	1.521333
C19	H43	1.067337
C20	H45	1.090864
C20	H44	1.089871
C20	H46	1.090931

Solvation input


CPCM Dielectric	-0.02605204Eh
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	-851.99595822	Eh
Nuclear Repulsion	1545.38485122	Eh
Electronic Energy	-2397.38080945	Eh
One Electron Energy	-4224.30535510	Eh
Two Electron Energy	1826.92454565	Eh
Potential Energy	-1699.97660823	Eh
Kinetic Energy	847.98065001	Eh
Virial Ratio	2.00473514
Dispersion correction	-0.020428181	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.05524	-8.44419	0.61105
y	1.97974	-2.95632	-0.97658
z	-9.06395	8.18863	-0.87531
μ [Debye]			3.67750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99595822	Eh
Final Single Point Energy	-852.0163864
CPCM Dielectric	-0.02605204	Eh
Nuclear Repulsion	1545.38485122	Eh
Dispersion correction	-0.020428181	Eh

Report data

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