Empenthrin-EZ_CONF282_water

Title:	Empenthrin-EZ_CONF282_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459244
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_CONF282_water
O	-1.024127	-0.144461	-0.036822
O	0.143099	-0.798178	1.762904
C	2.130508	1.394706	0.634297
C	2.652759	0.015539	0.369742
C	1.229640	0.364616	-0.027049
C	1.893465	1.810257	2.065156
C	2.562752	2.542959	-0.245506
C	3.641329	-0.288015	-0.681921
C	0.099145	-0.255816	0.682900
C	4.673787	-1.124795	-0.539537
C	4.960749	-1.865133	0.740783
C	5.629537	-1.373353	-1.665542
C	-2.249641	-0.707399	0.474656
C	-3.337410	0.316555	0.242268
C	-2.447933	-2.001361	-0.167626
C	-3.220643	1.503848	1.149048
C	-4.285009	0.127766	-0.676057
C	-5.418869	1.038649	-1.017610
C	-2.584733	-3.077960	-0.680825
C	-5.299778	1.572790	-2.442573
H	2.723332	-0.602991	1.258711
H	1.054566	0.534758	-1.083558
H	2.775394	2.330514	2.442571
H	1.051111	2.501157	2.137600
H	1.703023	0.972343	2.731881
H	2.655931	2.264730	-1.294146
H	1.840299	3.358850	-0.185849
H	3.527819	2.932422	0.084150
H	3.505276	0.205467	-1.639479
H	5.785560	-2.565802	0.614261
H	5.238360	-1.185750	1.549238
H	4.099702	-2.438319	1.088949
H	6.651228	-1.113121	-1.376429
H	5.648575	-2.432619	-1.935035
H	5.375111	-0.801834	-2.557972
H	-2.154201	-0.870401	1.552524
H	-2.218664	1.936186	1.114758
H	-3.922644	2.295154	0.898601
H	-3.400567	1.214040	2.187153
H	-4.250336	-0.783300	-1.267685
H	-5.496132	1.871202	-0.317991
H	-6.352349	0.475301	-0.929763
H	-2.706435	-4.036127	-1.135468
H	-6.162970	2.186666	-2.701084
H	-4.405850	2.186281	-2.559949
H	-5.242664	0.760608	-3.168721

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	1.338708
O1	C13	1.442357
O2	C9	1.209337
C3	C4	1.498278
C3	C6	1.508718
C3	C7	1.509759
C3	C5	1.519877
C4	C5	1.518080
C4	H21	1.085277
C4	C8	1.474927
C5	H22	1.084348
C5	C9	1.472067
C6	H25	1.087608
C6	H23	1.091287
C6	H24	1.091857
C7	H28	1.091654
C7	H26	1.088917
C7	H27	1.091410
C8	C10	1.336579
C8	H29	1.085796
C10	C11	1.506541
C10	C12	1.497707
C11	H31	1.091892
C11	H30	1.089614
C11	H32	1.091404
C12	H33	1.093234
C12	H34	1.093176
C12	H35	1.089861
C13	H36	1.094293
C13	C14	1.511862
C13	C15	1.458144
C14	C17	1.333006
C14	C16	1.498516
C15	C19	1.200480
C16	H37	1.091812
C16	H38	1.087058
C16	H39	1.092714
C17	H40	1.086861
C17	C18	1.493990
C18	H42	1.093829
C18	H41	1.090221
C18	C20	1.526437
C19	H43	1.067518
C20	H45	1.090530
C20	H46	1.090959
C20	H44	1.090308

Solvation input


CPCM Dielectric	-0.02540205Eh
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	-851.99789589	Eh
Nuclear Repulsion	1518.89350977	Eh
Electronic Energy	-2370.89140566	Eh
One Electron Energy	-4171.39672514	Eh
Two Electron Energy	1800.50531948	Eh
Potential Energy	-1699.97080997	Eh
Kinetic Energy	847.97291408	Eh
Virial Ratio	2.00474659
Dispersion correction	-0.019190236	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.78125	-6.85223	-0.07099
y	10.83378	-10.00422	0.82956
z	-4.33563	3.62872	-0.70691
μ [Debye]			2.77619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99789589	Eh
Final Single Point Energy	-852.01708613
CPCM Dielectric	-0.02540205	Eh
Nuclear Repulsion	1518.89350977	Eh
Dispersion correction	-0.019190236	Eh

Report data

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