Empenthrin-EZ_CONF9_water

Title:	Empenthrin-EZ_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419885
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_CONF9_water
O	-1.114192	-1.201483	-0.408700
O	-0.353775	-0.366769	1.523225
C	1.654367	1.038288	-0.475758
C	2.344821	-0.062513	0.269304
C	1.038696	-0.354983	-0.428064
C	1.040572	2.174063	0.303115
C	2.202388	1.462893	-1.815547
C	3.584278	-0.702686	-0.237042
C	-0.178166	-0.621046	0.354545
C	4.817756	-0.428521	0.195252
C	5.119066	0.592727	1.248397
C	6.012135	-1.144789	-0.356596
C	-2.380679	-1.459645	0.193361
C	-3.246952	-0.218916	0.336168
C	-3.045692	-2.443356	-0.657148
C	-4.327242	-0.385132	1.358387
C	-3.028683	0.868136	-0.401760
C	-3.792257	2.154724	-0.342502
C	-3.625918	-3.239927	-1.342701
C	-3.053067	3.210853	0.476030
H	2.268425	0.019105	1.349859
H	1.102179	-0.907990	-1.358996
H	0.144110	2.553742	-0.193064
H	0.773383	1.902029	1.321475
H	1.752748	2.998870	0.363836
H	3.017467	2.176632	-1.680348
H	2.588575	0.626428	-2.396548
H	1.428611	1.952359	-2.409112
H	3.465417	-1.449132	-1.017244
H	4.240387	1.147795	1.574492
H	5.567807	0.123296	2.128334
H	5.851155	1.315819	0.879347
H	6.714977	-0.442106	-0.811377
H	6.560336	-1.659238	0.436844
H	5.736748	-1.882981	-1.109608
H	-2.234414	-1.906413	1.183848
H	-5.032410	0.442470	1.364202
H	-4.895565	-1.303537	1.190295
H	-3.894533	-0.462673	2.359585
H	-2.196365	0.869560	-1.099729
H	-4.791602	2.009237	0.069364
H	-3.929865	2.525980	-1.360955
H	-4.136849	-3.948122	-1.957305
H	-2.051268	3.389914	0.082064
H	-3.588112	4.161154	0.465601
H	-2.948562	2.895658	1.515011

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	1.339998
O1	C13	1.425873
O2	C9	1.208846
C3	C6	1.507771
C3	C7	1.508526
C3	C5	1.523985
C3	C4	1.497867
C4	C8	1.484069
C4	H21	1.086323
C4	C5	1.509246
C5	H22	1.084657
C5	C9	1.471061
C6	H24	1.087405
C6	H25	1.091416
C6	H23	1.092700
C7	H26	1.091813
C7	H27	1.089209
C7	H28	1.091159
C8	C10	1.335482
C8	H29	1.086289
C10	C12	1.498038
C10	C11	1.497615
C11	H31	1.093628
C11	H32	1.093167
C11	H30	1.089273
C12	H34	1.093037
C12	H33	1.092967
C12	H35	1.089859
C13	C14	1.519944
C13	C15	1.460580
C13	H36	1.096385
C14	C17	1.331864
C14	C16	1.496525
C15	C19	1.200488
C16	H39	1.093457
C16	H38	1.093030
C16	H37	1.087300
C17	H40	1.086239
C17	C18	1.497286
C18	H41	1.090638
C18	H42	1.092709
C18	C20	1.527025
C19	H43	1.067862
C20	H44	1.091271
C20	H46	1.090757
C20	H45	1.090621

Solvation input


CPCM Dielectric	-0.02588798Eh
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	-851.99768821	Eh
Nuclear Repulsion	1556.46181654	Eh
Electronic Energy	-2408.45950475	Eh
One Electron Energy	-4246.52716988	Eh
Two Electron Energy	1838.06766513	Eh
Potential Energy	-1699.97312082	Eh
Kinetic Energy	847.97543261	Eh
Virial Ratio	2.00474336
Dispersion correction	-0.021491717	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.62298	-10.34218	0.28080
y	16.28867	-15.85755	0.43113
z	0.59831	-1.32290	-0.72460
μ [Debye]			2.25886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99768821	Eh
Final Single Point Energy	-852.01917993
CPCM Dielectric	-0.02588798	Eh
Nuclear Repulsion	1556.46181654	Eh
Dispersion correction	-0.021491717	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License