Empenthrin-EZ_CONF354_water

Title:	Empenthrin-EZ_CONF354_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459257
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_CONF354_water
O	-0.724433	-0.699244	0.693964
O	-0.727957	1.122673	1.987226
C	2.154042	-1.147458	1.566376
C	2.137127	-0.415833	0.260897
C	1.345251	0.131695	1.445372
C	1.490494	-2.502120	1.646266
C	3.366672	-1.049879	2.462543
C	3.286224	0.351695	-0.252349
C	-0.121483	0.241681	1.417942
C	3.655365	0.466635	-1.533141
C	2.950854	-0.170358	-2.692517
C	4.867838	1.264244	-1.909773
C	-2.137498	-0.580931	0.463172
C	-2.423711	0.486721	-0.569175
C	-2.569446	-1.897319	0.001623
C	-1.646769	0.379913	-1.845624
C	-3.322762	1.424992	-0.270477
C	-3.799437	2.545327	-1.134821
C	-2.955445	-2.965684	-0.387036
C	-5.291823	2.427708	-1.433091
H	1.524062	-0.893731	-0.494399
H	1.789813	0.984357	1.946489
H	0.750521	-2.672310	0.868591
H	2.251603	-3.277445	1.540521
H	1.008975	-2.649734	2.614773
H	4.147393	-1.733494	2.123912
H	3.792570	-0.048254	2.498885
H	3.102885	-1.328838	3.484226
H	3.885742	0.869946	0.490102
H	1.981116	-0.598449	-2.441745
H	2.793087	0.560187	-3.490773
H	3.563869	-0.968441	-3.123152
H	5.589276	0.645907	-2.450424
H	4.603336	2.085490	-2.580937
H	5.371895	1.686572	-1.040848
H	-2.655045	-0.352234	1.399429
H	-0.599725	0.658057	-1.701959
H	-1.651781	-0.642253	-2.229926
H	-2.046334	1.023406	-2.626074
H	-3.794477	1.376043	0.708385
H	-3.238376	2.600283	-2.067835
H	-3.617639	3.487946	-0.610111
H	-3.302847	-3.910803	-0.740808
H	-5.510393	1.522148	-1.999989
H	-5.878813	2.393611	-0.514068
H	-5.640749	3.279901	-2.016845

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	1.331553
O1	C13	1.436668
O2	C9	1.211628
C3	C6	1.510559
C3	C7	1.510996
C3	C4	1.496608
C3	C5	1.518228
C4	H21	1.083839
C4	C8	1.474091
C4	C5	1.526380
C5	H22	1.084337
C5	C9	1.471108
C6	H25	1.091630
C6	H24	1.091603
C6	H23	1.086878
C7	H27	1.089019
C7	H28	1.091438
C7	H26	1.091570
C8	H29	1.085928
C8	C10	1.337873
C10	C12	1.499374
C10	C11	1.498749
C11	H32	1.094610
C11	H30	1.089284
C11	H31	1.093526
C12	H35	1.089709
C12	H34	1.093100
C12	H33	1.093214
C13	C15	1.460303
C13	H36	1.093954
C13	C14	1.512461
C14	C16	1.498122
C14	C17	1.333366
C15	C19	1.200606
C16	H37	1.092843
C16	H38	1.092033
C16	H39	1.087583
C17	C18	1.493138
C17	H40	1.087696
C18	H42	1.094030
C18	C20	1.526439
C18	H41	1.090103
C19	H43	1.067283
C20	H46	1.090299
C20	H44	1.090498
C20	H45	1.091019

Solvation input


CPCM Dielectric	-0.02743951Eh
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	-851.99722733	Eh
Nuclear Repulsion	1562.10119559	Eh
Electronic Energy	-2414.09842293	Eh
One Electron Energy	-4257.62241620	Eh
Two Electron Energy	1843.52399327	Eh
Potential Energy	-1699.97726580	Eh
Kinetic Energy	847.98003846	Eh
Virial Ratio	2.00473736
Dispersion correction	-0.021041245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.96747	-7.41514	0.55233
y	3.95880	-4.62693	-0.66813
z	-11.39093	10.25835	-1.13258
μ [Debye]			3.62524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99722733	Eh
Final Single Point Energy	-852.01826858
CPCM Dielectric	-0.02743951	Eh
Nuclear Repulsion	1562.10119559	Eh
Dispersion correction	-0.021041245	Eh

Report data

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