Empenthrin-EZ_CONF2_water

Title:	Empenthrin-EZ_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459226
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_CONF2_water
O	-1.024819	-1.122177	-0.436079
O	-0.253765	-0.238316	1.468396
C	1.606895	1.294434	-0.583118
C	2.384178	0.221731	0.116012
C	1.058454	-0.123719	-0.534889
C	0.986776	2.385158	0.254603
C	2.041413	1.774376	-1.946151
C	3.620096	-0.372301	-0.429484
C	-0.104098	-0.476816	0.292430
C	4.727238	-0.632121	0.273167
C	4.871946	-0.334509	1.739849
C	5.913577	-1.285326	-0.367416
C	-2.243656	-1.466839	0.222659
C	-3.153709	-0.272236	0.465405
C	-2.908547	-2.447859	-0.629826
C	-4.041372	-0.452653	1.655073
C	-3.124054	0.777588	-0.353365
C	-3.934297	2.030330	-0.258711
C	-3.488106	-3.256754	-1.301777
C	-3.049372	3.252335	-0.027428
H	2.337618	0.283922	1.198174
H	1.113430	-0.656303	-1.477725
H	0.781135	2.078012	1.277597
H	1.670478	3.234695	0.304018
H	0.053757	2.740619	-0.187832
H	1.201583	2.235262	-2.469263
H	2.826520	2.527379	-1.854743
H	2.420453	0.972754	-2.578485
H	3.607627	-0.635490	-1.483069
H	4.488714	-1.157163	2.349591
H	5.921354	-0.207748	2.008628
H	4.344938	0.568562	2.046210
H	6.178479	-2.208734	0.154700
H	5.736853	-1.529321	-1.414751
H	6.793581	-0.639344	-0.312087
H	-2.019192	-1.943536	1.183514
H	-4.607083	-1.384976	1.583964
H	-3.444081	-0.517948	2.567789
H	-4.757192	0.356199	1.778517
H	-2.422007	0.766658	-1.183475
H	-4.687259	1.967827	0.527069
H	-4.479493	2.163178	-1.197986
H	-4.002353	-3.953810	-1.925711
H	-3.642021	4.167554	-0.016628
H	-2.523794	3.182444	0.925528
H	-2.299434	3.353197	-0.813946

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	1.339755
O1	C13	1.427687
O2	C9	1.209206
C3	C5	1.521273
C3	C4	1.497880
C3	C7	1.508976
C3	C6	1.508643
C4	C5	1.516757
C4	H21	1.084947
C4	C8	1.475782
C5	H22	1.084254
C5	C9	1.469919
C6	H23	1.087724
C6	H24	1.091606
C6	H25	1.092074
C7	H27	1.091678
C7	H28	1.089089
C7	H26	1.091502
C8	H29	1.086032
C8	C10	1.336783
C10	C11	1.503552
C10	C12	1.498140
C11	H31	1.090673
C11	H30	1.093349
C11	H32	1.089556
C12	H35	1.093051
C12	H34	1.089805
C12	H33	1.093371
C13	C15	1.459867
C13	C14	1.521249
C13	H36	1.095841
C14	C16	1.495261
C14	C17	1.331688
C15	C19	1.200716
C16	H38	1.092735
C16	H37	1.092846
C16	H39	1.087142
C17	H40	1.087231
C17	C18	1.494930
C18	H42	1.094132
C18	H41	1.090096
C18	C20	1.526395
C19	H43	1.067535
C20	H44	1.090401
C20	H45	1.090524
C20	H46	1.091417

Solvation input


CPCM Dielectric	-0.02585505Eh
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	-851.99778614	Eh
Nuclear Repulsion	1555.43240515	Eh
Electronic Energy	-2407.43019129	Eh
One Electron Energy	-4244.52438430	Eh
Two Electron Energy	1837.09419301	Eh
Potential Energy	-1699.97506653	Eh
Kinetic Energy	847.97728038	Eh
Virial Ratio	2.00474129
Dispersion correction	-0.020886507	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.54552	-9.39802	0.14750
y	14.63497	-14.33859	0.29638
z	0.89541	-1.56658	-0.67117
μ [Debye]			1.90223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99778614	Eh
Final Single Point Energy	-852.01867265
CPCM Dielectric	-0.02585505	Eh
Nuclear Repulsion	1555.43240515	Eh
Dispersion correction	-0.020886507	Eh

Report data

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