Empenthrin-EZ_CONF294_water

Title:	Empenthrin-EZ_CONF294_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459246
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_CONF294_water
O	-0.692648	-1.043906	0.314850
O	-0.440682	0.025336	2.261066
C	2.210260	-1.961547	0.619029
C	2.133396	-0.757374	-0.252158
C	1.492187	-0.722844	1.133338
C	1.454405	-3.208863	0.229398
C	3.506175	-2.268100	1.332219
C	3.297542	0.111258	-0.552912
C	0.042610	-0.548739	1.309242
C	3.203103	1.358387	-1.023347
C	1.895434	2.051180	-1.258609
C	4.421387	2.158908	-1.365103
C	-2.098090	-0.733012	0.282918
C	-2.309242	0.643257	-0.305860
C	-2.715162	-1.777469	-0.528647
C	-1.843692	0.827397	-1.718445
C	-2.887564	1.573079	0.456573
C	-3.217455	2.982506	0.089217
C	-3.256263	-2.623525	-1.186312
C	-4.725996	3.217609	0.073151
H	1.408660	-0.835349	-1.057496
H	2.044093	-0.173431	1.887353
H	1.106720	-3.749874	1.111275
H	0.597235	-3.015829	-0.410591
H	2.122371	-3.875738	-0.319044
H	3.319279	-2.897463	2.203965
H	4.187557	-2.810626	0.674034
H	4.020001	-1.371809	1.678750
H	4.286301	-0.314027	-0.407877
H	1.047109	1.529907	-0.817423
H	1.916899	3.062135	-0.845433
H	1.699760	2.160561	-2.328840
H	5.342483	1.606275	-1.181349
H	4.410131	2.456656	-2.416889
H	4.457932	3.083960	-0.784401
H	-2.518192	-0.782489	1.291099
H	-1.822139	1.873574	-2.014417
H	-0.839278	0.427916	-1.868062
H	-2.498401	0.302324	-2.418100
H	-3.186056	1.285981	1.462134
H	-2.792402	3.256387	-0.876353
H	-2.764626	3.649321	0.828647
H	-3.730670	-3.377510	-1.774303
H	-5.175418	2.978977	1.038130
H	-4.954116	4.260347	-0.148900
H	-5.213070	2.600157	-0.682195

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	1.332145
O1	C13	1.439771
O2	C9	1.212065
C3	C4	1.488257
C3	C6	1.509611
C3	C5	1.521357
C3	C7	1.510632
C4	H21	1.086228
C4	C5	1.527069
C4	C8	1.483311
C5	H22	1.083971
C5	C9	1.470554
C6	H25	1.091645
C6	H23	1.091460
C6	H24	1.087009
C7	H27	1.091707
C7	H26	1.091315
C7	H28	1.089696
C8	H29	1.086069
C8	C10	1.336248
C10	C11	1.498435
C10	C12	1.497280
C11	H30	1.089048
C11	H32	1.093456
C11	H31	1.092339
C12	H34	1.093176
C12	H33	1.089764
C12	H35	1.092827
C13	C14	1.511741
C13	H36	1.093326
C13	C15	1.459557
C14	C16	1.498680
C14	C17	1.334290
C15	C19	1.200468
C16	H37	1.087451
C16	H38	1.091246
C16	H39	1.092640
C17	H40	1.087509
C17	C18	1.493406
C18	C20	1.526836
C18	H42	1.093825
C18	H41	1.089957
C19	H43	1.067375
C20	H44	1.090922
C20	H45	1.090251
C20	H46	1.090429

Solvation input


CPCM Dielectric	-0.02594579Eh
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	-851.99572394	Eh
Nuclear Repulsion	1582.63619412	Eh
Electronic Energy	-2434.63191805	Eh
One Electron Energy	-4298.66765553	Eh
Two Electron Energy	1864.03573748	Eh
Potential Energy	-1699.98225903	Eh
Kinetic Energy	847.98653510	Eh
Virial Ratio	2.00472789
Dispersion correction	-0.022337372	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.44377	-6.10054	0.34323
y	10.70435	-10.63320	0.07115
z	-7.71684	6.38130	-1.33554
μ [Debye]			3.50964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99572394	Eh
Final Single Point Energy	-852.01806131
CPCM Dielectric	-0.02594579	Eh
Nuclear Repulsion	1582.63619412	Eh
Dispersion correction	-0.022337372	Eh

Report data

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