Empenthrin-EZ_CONF197_water

Title:	Empenthrin-EZ_CONF197_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459225
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_CONF197_water
O	-0.962725	-0.408294	-0.269240
O	0.090670	-0.530436	1.709297
C	2.133311	1.263133	0.079696
C	2.689294	-0.110818	0.306291
C	1.302542	0.037874	-0.275728
C	1.777378	2.102491	1.281009
C	2.630870	2.079322	-1.087768
C	3.760178	-0.679843	-0.541030
C	0.118219	-0.333501	0.516700
C	4.963422	-1.080490	-0.119236
C	5.433141	-0.999937	1.301033
C	5.962750	-1.655910	-1.077046
C	-2.248423	-0.708078	0.310453
C	-3.153044	0.480249	0.070206
C	-2.692567	-1.972026	-0.263516
C	-2.649274	1.738216	0.713871
C	-4.282941	0.365356	-0.627622
C	-5.296322	1.426561	-0.909371
C	-3.052581	-3.024632	-0.714329
C	-6.663914	1.058799	-0.339789
H	2.705175	-0.411658	1.348632
H	1.203161	-0.144118	-1.340435
H	1.535681	1.511826	2.161925
H	2.623464	2.740892	1.541840
H	0.928312	2.755003	1.066135
H	2.813962	1.476615	-1.976439
H	1.903036	2.847900	-1.353791
H	3.564305	2.583229	-0.829002
H	3.535189	-0.774541	-1.599667
H	4.725761	-0.513678	1.970180
H	5.639234	-1.997520	1.697968
H	6.374423	-0.447488	1.358331
H	5.572076	-1.719612	-2.092457
H	6.874113	-1.053009	-1.102255
H	6.266803	-2.659701	-0.768880
H	-2.136240	-0.843517	1.390699
H	-1.803022	2.160806	0.166859
H	-3.413883	2.509796	0.770594
H	-2.302673	1.543709	1.731315
H	-4.535075	-0.608680	-1.038302
H	-5.385381	1.538404	-1.994165
H	-4.985014	2.398600	-0.526632
H	-3.371274	-3.959311	-1.119594
H	-7.409726	1.810868	-0.598579
H	-7.011603	0.100818	-0.729389
H	-6.630770	0.982131	0.747576

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	1.338557
O1	C13	1.441851
O2	C9	1.209062
C3	C6	1.508099
C3	C4	1.499401
C3	C7	1.508874
C3	C5	1.522420
C4	H21	1.085003
C4	C5	1.511270
C4	C8	1.479370
C5	H22	1.084711
C5	C9	1.472577
C6	H24	1.091536
C6	H23	1.087803
C6	H25	1.092179
C7	H28	1.091871
C7	H26	1.089272
C7	H27	1.091431
C8	C10	1.336497
C8	H29	1.086416
C10	C11	1.498095
C10	C12	1.499055
C11	H32	1.092929
C11	H31	1.093254
C11	H30	1.088390
C12	H34	1.093027
C12	H35	1.093166
C12	H33	1.089837
C13	C14	1.512673
C13	H36	1.094468
C13	C15	1.457487
C14	C16	1.500190
C14	C17	1.332978
C15	C19	1.200342
C16	H37	1.092679
C16	H39	1.092317
C16	H38	1.087741
C17	H40	1.086727
C17	C18	1.494148
C18	H41	1.094175
C18	H42	1.090074
C18	C20	1.526427
C19	H43	1.067441
C20	H44	1.090328
C20	H46	1.090568
C20	H45	1.091056

Solvation input


CPCM Dielectric	-0.02482888Eh
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	-851.99889240	Eh
Nuclear Repulsion	1517.74887049	Eh
Electronic Energy	-2369.74776289	Eh
One Electron Energy	-4168.99379808	Eh
Two Electron Energy	1799.24603519	Eh
Potential Energy	-1699.97022916	Eh
Kinetic Energy	847.97133677	Eh
Virial Ratio	2.00474964
Dispersion correction	-0.019818844	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.62315	-6.54903	0.07411
y	11.37237	-10.63292	0.73945
z	-1.50630	0.67858	-0.82772
μ [Debye]			2.82746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.9988924	Eh
Final Single Point Energy	-852.01871124
CPCM Dielectric	-0.02482888	Eh
Nuclear Repulsion	1517.74887049	Eh
Dispersion correction	-0.019818844	Eh

Report data

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