Empenthrin-EZ_CONF296_water

Title:	Empenthrin-EZ_CONF296_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419933
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_CONF296_water
O	-0.658504	-0.881207	0.558723
O	-0.480733	0.714439	2.113613
C	2.224263	-1.636123	1.278134
C	2.190400	-0.794384	0.050508
C	1.494649	-0.301365	1.316635
C	1.470497	-2.944561	1.298112
C	3.486462	-1.678530	2.106987
C	3.366720	-0.064456	-0.481251
C	0.038965	-0.101962	1.383811
C	3.283221	0.919777	-1.381390
C	1.973036	1.418891	-1.915832
C	4.505017	1.582773	-1.936968
C	-2.069126	-0.636747	0.418899
C	-2.317867	0.556720	-0.471097
C	-2.625333	-1.852681	-0.167417
C	-1.785902	0.468185	-1.874078
C	-3.009914	1.584604	0.020923
C	-3.421238	2.819402	-0.711460
C	-3.121247	-2.826592	-0.664247
C	-4.939570	2.982335	-0.719347
H	1.498468	-1.144582	-0.710148
H	2.019039	0.471751	1.866497
H	2.159385	-3.758833	1.065338
H	1.053119	-3.143964	2.286619
H	0.662667	-2.991502	0.571682
H	4.186305	-2.412726	1.703357
H	3.997348	-0.716916	2.147598
H	3.256412	-1.971741	3.132759
H	4.348915	-0.376382	-0.138573
H	1.731587	0.939709	-2.869150
H	1.141114	1.234160	-1.236242
H	2.014746	2.492530	-2.108930
H	4.513493	2.649138	-1.697458
H	5.424800	1.141742	-1.553535
H	4.525579	1.513131	-3.027676
H	-2.522768	-0.479095	1.401293
H	-2.555529	0.130659	-2.572091
H	-1.423234	1.430754	-2.232190
H	-0.957117	-0.235703	-1.951997
H	-3.346991	1.525890	1.053225
H	-3.046524	2.815556	-1.735630
H	-2.976258	3.689046	-0.217973
H	-3.559318	-3.695379	-1.103147
H	-5.339542	3.022354	0.295093
H	-5.229288	3.903603	-1.225284
H	-5.424146	2.152257	-1.235049

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	1.332087
O1	C13	1.438460
O2	C9	1.212109
C3	C6	1.510156
C3	C4	1.488871
C3	C7	1.510610
C3	C5	1.521643
C4	C8	1.483001
C4	H21	1.086281
C4	C5	1.526504
C5	H22	1.083993
C5	C9	1.470813
C6	H24	1.091381
C6	H23	1.091691
C6	H25	1.087425
C7	H27	1.089658
C7	H26	1.091669
C7	H28	1.091377
C8	C10	1.336390
C8	H29	1.086017
C10	C12	1.497002
C10	C11	1.500443
C11	H32	1.091663
C11	H30	1.093951
C11	H31	1.089983
C12	H33	1.092964
C12	H35	1.093122
C12	H34	1.089738
C13	C14	1.509413
C13	C15	1.460010
C13	H36	1.093500
C14	C17	1.333251
C14	C16	1.503057
C15	C19	1.200530
C16	H37	1.092461
C16	H39	1.090144
C16	H38	1.089179
C17	C18	1.493418
C17	H40	1.087527
C18	H42	1.094448
C18	C20	1.527070
C18	H41	1.090573
C19	H43	1.067394
C20	H45	1.090249
C20	H46	1.090776
C20	H44	1.091177

Solvation input


CPCM Dielectric	-0.02613947Eh
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	-851.99521944	Eh
Nuclear Repulsion	1579.89213225	Eh
Electronic Energy	-2431.88735169	Eh
One Electron Energy	-4293.23743590	Eh
Two Electron Energy	1861.35008421	Eh
Potential Energy	-1699.97353794	Eh
Kinetic Energy	847.97831850	Eh
Virial Ratio	2.00473703
Dispersion correction	-0.022300956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.03102	-5.68382	0.34720
y	7.71960	-8.07671	-0.35711
z	-9.71001	8.44674	-1.26327
μ [Debye]			3.45153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99521944	Eh
Final Single Point Energy	-852.0175204
CPCM Dielectric	-0.02613947	Eh
Nuclear Repulsion	1579.89213225	Eh
Dispersion correction	-0.022300956	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License