Empenthrin-EZ_CONF206_water

Title:	Empenthrin-EZ_CONF206_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459227
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_CONF206_water
O	-0.799113	-1.183594	0.464816
O	-0.614192	0.106308	2.281368
C	2.194372	-1.773688	0.773179
C	1.977898	-0.674677	-0.206340
C	1.360925	-0.570786	1.186436
C	1.561806	-3.121580	0.524117
C	3.528200	-1.874402	1.475611
C	3.035473	0.278395	-0.622685
C	-0.095479	-0.521063	1.383541
C	2.787990	1.481211	-1.149524
C	1.399544	2.018877	-1.333323
C	3.892501	2.374961	-1.621058
C	-2.213735	-0.925309	0.375373
C	-2.442153	0.352305	-0.397568
C	-2.788001	-2.084060	-0.300265
C	-1.997945	0.347086	-1.829145
C	-2.990733	1.390845	0.234718
C	-3.246773	2.748994	-0.337528
C	-3.298801	-3.015387	-0.859553
C	-2.131282	3.726746	0.027869
H	1.251614	-0.906961	-0.980707
H	1.867683	0.102651	1.868101
H	0.686481	-3.076226	-0.118846
H	2.287453	-3.773660	0.034245
H	1.273000	-3.601332	1.460868
H	4.246422	-2.418259	0.859114
H	3.957475	-0.899733	1.706803
H	3.421943	-2.418451	2.415676
H	4.067400	-0.046046	-0.524366
H	1.373173	3.095835	-1.156190
H	1.054393	1.864391	-2.359679
H	0.671316	1.553217	-0.669563
H	3.890948	3.321219	-1.074241
H	4.873934	1.916170	-1.503361
H	3.762969	2.630304	-2.676044
H	-2.648904	-0.848095	1.375087
H	-1.007440	-0.097229	-1.939614
H	-2.676722	-0.238253	-2.454023
H	-1.948947	1.350348	-2.246905
H	-3.251837	1.269170	1.282588
H	-4.194464	3.123638	0.056054
H	-3.357283	2.709407	-1.421814
H	-3.742104	-3.853231	-1.350429
H	-1.179369	3.412077	-0.402927
H	-2.352285	4.727840	-0.343991
H	-1.999476	3.795401	1.108605

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	1.333456
O1	C13	1.440787
O2	C9	1.211920
C3	C4	1.488000
C3	C6	1.509631
C3	C5	1.520654
C3	C7	1.510845
C4	H21	1.086779
C4	C5	1.526851
C4	C8	1.483292
C5	H22	1.083969
C5	C9	1.470522
C6	H23	1.087038
C6	H24	1.091671
C6	H25	1.091363
C7	H26	1.091646
C7	H28	1.091330
C7	H27	1.089819
C8	H29	1.086187
C8	C10	1.336254
C10	C11	1.500216
C10	C12	1.497023
C11	H30	1.091746
C11	H31	1.093802
C11	H32	1.089831
C12	H35	1.093149
C12	H34	1.089749
C12	H33	1.092893
C13	C14	1.510599
C13	C15	1.459100
C13	H36	1.093052
C14	C17	1.333901
C14	C16	1.498920
C15	C19	1.200454
C16	H38	1.092626
C16	H37	1.091201
C16	H39	1.087869
C17	C18	1.495858
C17	H40	1.086744
C18	H41	1.092421
C18	C20	1.527689
C18	H42	1.090622
C19	H43	1.067455
C20	H46	1.090906
C20	H45	1.090556
C20	H44	1.091210

Solvation input


CPCM Dielectric	-0.02548450Eh
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	-851.99504098	Eh
Nuclear Repulsion	1608.93304035	Eh
Electronic Energy	-2460.92808133	Eh
One Electron Energy	-4351.20799549	Eh
Two Electron Energy	1890.27991415	Eh
Potential Energy	-1699.97935080	Eh
Kinetic Energy	847.98430982	Eh
Virial Ratio	2.00472972
Dispersion correction	-0.023914769	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.18330	-9.77833	0.40497
y	12.11920	-12.08574	0.03345
z	-8.69229	7.29835	-1.39394
μ [Debye]			3.69060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99504098	Eh
Final Single Point Energy	-852.01895575
CPCM Dielectric	-0.0254845	Eh
Nuclear Repulsion	1608.93304035	Eh
Dispersion correction	-0.023914769	Eh

Report data

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