Empenthrin-EZ_CONF184_water

Title:	Empenthrin-EZ_CONF184_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459220
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_CONF184_water
O	-0.936376	-0.353107	-0.259172
O	0.097171	-0.423483	1.732612
C	2.150794	1.375011	0.136228
C	2.705132	-0.004418	0.325647
C	1.312228	0.164030	-0.245681
C	1.808350	2.182411	1.363545
C	2.630262	2.226831	-1.013547
C	3.762008	-0.565574	-0.540159
C	0.131336	-0.231636	0.539197
C	4.888866	-1.159862	-0.133981
C	5.290382	-1.345504	1.297404
C	5.867598	-1.707260	-1.129205
C	-2.216530	-0.707547	0.302332
C	-3.153128	0.463060	0.100059
C	-2.623193	-1.961278	-0.320021
C	-2.727545	1.688813	0.852400
C	-4.238513	0.359999	-0.667176
C	-5.270595	1.404808	-0.942359
C	-2.952574	-3.008440	-0.805882
C	-6.669047	0.925026	-0.565008
H	2.721326	-0.329688	1.360190
H	1.210959	0.007960	-1.314080
H	1.594349	1.569277	2.235977
H	2.651456	2.826445	1.619834
H	0.946303	2.827791	1.181894
H	2.800568	1.654487	-1.924318
H	1.895151	3.000047	-1.243708
H	3.565029	2.726959	-0.753324
H	3.590632	-0.488310	-1.610090
H	4.617383	-0.872651	2.010989
H	5.348750	-2.409040	1.547592
H	6.289931	-0.936131	1.466749
H	6.028836	-2.776834	-0.970772
H	5.534514	-1.565763	-2.157272
H	6.844943	-1.229844	-1.020794
H	-2.106448	-0.881508	1.377175
H	-2.484278	1.444141	1.888902
H	-1.832974	2.140787	0.416128
H	-3.498480	2.455807	0.868596
H	-4.430973	-0.591484	-1.156037
H	-5.253778	1.631948	-2.012934
H	-5.049095	2.340756	-0.428962
H	-3.243372	-3.937196	-1.244387
H	-6.741624	0.718226	0.503380
H	-7.418731	1.677500	-0.810720
H	-6.932181	0.010197	-1.098337

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	1.338715
O1	C13	1.442120
O2	C9	1.209220
C3	C6	1.508466
C3	C4	1.498664
C3	C7	1.509129
C3	C5	1.521684
C4	H21	1.084593
C4	C5	1.514916
C4	C8	1.476991
C5	H22	1.084477
C5	C9	1.472104
C6	H24	1.091463
C6	H23	1.087597
C6	H25	1.092079
C7	H28	1.091620
C7	H26	1.089076
C7	H27	1.091433
C8	C10	1.337149
C8	H29	1.086320
C10	C11	1.498179
C10	C12	1.499344
C11	H32	1.093326
C11	H31	1.094125
C11	H30	1.088908
C12	H35	1.093107
C12	H33	1.093200
C12	H34	1.089903
C13	C14	1.512763
C13	C15	1.457580
C13	H36	1.094380
C14	C16	1.499869
C14	C17	1.333166
C15	C19	1.200459
C16	H38	1.093102
C16	H37	1.092419
C16	H39	1.087604
C17	H40	1.086897
C17	C18	1.494170
C18	H42	1.090246
C18	H41	1.094535
C18	C20	1.525861
C19	H43	1.067445
C20	H45	1.090237
C20	H44	1.090636
C20	H46	1.091142

Solvation input


CPCM Dielectric	-0.02498442Eh
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	-851.99913210	Eh
Nuclear Repulsion	1516.59712575	Eh
Electronic Energy	-2368.59625784	Eh
One Electron Energy	-4166.71487678	Eh
Two Electron Energy	1798.11861894	Eh
Potential Energy	-1699.96376112	Eh
Kinetic Energy	847.96462902	Eh
Virial Ratio	2.00475787
Dispersion correction	-0.019575055	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.07947	-6.02770	0.05176
y	10.33393	-9.67275	0.66118
z	-1.60643	0.76957	-0.83686
μ [Debye]			2.71411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.9991321	Eh
Final Single Point Energy	-852.01870715
CPCM Dielectric	-0.02498442	Eh
Nuclear Repulsion	1516.59712575	Eh
Dispersion correction	-0.019575055	Eh

Report data

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