Empenthrin-EZ_CONF209_water

Title:	Empenthrin-EZ_CONF209_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459228
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_CONF209_water
O	-0.896833	-0.842879	0.537294
O	-1.074460	0.594031	2.237021
C	2.097741	-0.909177	1.245588
C	1.852074	-0.043152	0.048973
C	1.066269	0.207220	1.316679
C	1.690023	-2.360789	1.190364
C	3.346170	-0.680233	2.061774
C	2.822305	0.983304	-0.409203
C	-0.389220	0.015075	1.423719
C	3.687899	0.813219	-1.412329
C	3.807370	-0.459381	-2.192482
C	4.613801	1.910985	-1.838585
C	-2.311834	-1.022623	0.531272
C	-3.057199	0.130871	-0.121108
C	-2.558848	-2.262271	-0.200201
C	-4.481636	0.222756	0.325939
C	-2.449940	0.924036	-1.001827
C	-3.028559	2.103145	-1.714880
C	-2.793281	-3.277326	-0.796920
C	-2.313852	3.394059	-1.325461
H	1.295433	-0.535453	-0.742667
H	1.387701	1.062356	1.901764
H	0.886089	-2.561232	0.486394
H	2.547248	-2.960545	0.877805
H	1.380117	-2.722852	2.172414
H	4.197050	-1.190365	1.605199
H	3.602054	0.375165	2.151103
H	3.224365	-1.079228	3.070494
H	2.813598	1.936621	0.111366
H	3.212245	-1.273907	-1.783386
H	3.502350	-0.309404	-3.231098
H	4.847439	-0.791699	-2.223931
H	4.470744	2.155795	-2.894146
H	4.466474	2.822203	-1.259377
H	5.658107	1.606953	-1.732865
H	-2.675420	-1.147899	1.557354
H	-4.986310	-0.741874	0.233952
H	-4.533565	0.501872	1.380904
H	-5.058573	0.948053	-0.241602
H	-1.404260	0.739191	-1.234029
H	-4.098325	2.204146	-1.530752
H	-2.913758	1.948828	-2.791980
H	-3.004215	-4.172829	-1.338109
H	-1.242282	3.328453	-1.520899
H	-2.701501	4.241683	-1.891349
H	-2.444024	3.612270	-0.264822

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	1.333981
O1	C13	1.426384
O2	C9	1.210869
C3	C5	1.521621
C3	C6	1.508795
C3	C7	1.509023
C3	C4	1.497411
C4	C5	1.512367
C4	C8	1.484886
C4	H21	1.085773
C5	H22	1.084850
C5	C9	1.472014
C6	H25	1.091583
C6	H24	1.091895
C6	H23	1.087226
C7	H28	1.091581
C7	H26	1.092104
C7	H27	1.089643
C8	H29	1.086223
C8	C10	1.335831
C10	C12	1.498025
C10	C11	1.497472
C11	H31	1.092819
C11	H30	1.088571
C11	H32	1.092322
C12	H33	1.092980
C12	H35	1.092789
C12	H34	1.089727
C13	H36	1.095780
C13	C15	1.460409
C13	C14	1.520433
C14	C16	1.495766
C14	C17	1.331743
C15	C19	1.200570
C16	H38	1.092499
C16	H37	1.092551
C16	H39	1.086745
C17	H40	1.086983
C17	C18	1.494504
C18	C20	1.526077
C18	H42	1.094138
C18	H41	1.090185
C19	H43	1.067382
C20	H46	1.090649
C20	H45	1.090398
C20	H44	1.091221

Solvation input


CPCM Dielectric	-0.02606043Eh
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	-851.99515497	Eh
Nuclear Repulsion	1572.65505302	Eh
Electronic Energy	-2424.65020798	Eh
One Electron Energy	-4278.76735026	Eh
Two Electron Energy	1854.11714228	Eh
Potential Energy	-1699.98055311	Eh
Kinetic Energy	847.98539814	Eh
Virial Ratio	2.00472857
Dispersion correction	-0.021280884	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.61357	-10.93604	0.67753
y	7.46692	-8.00001	-0.53309
z	-8.59118	7.48235	-1.10884
μ [Debye]			3.57007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99515497	Eh
Final Single Point Energy	-852.01643585
CPCM Dielectric	-0.02606043	Eh
Nuclear Repulsion	1572.65505302	Eh
Dispersion correction	-0.021280884	Eh

Report data

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