Empenthrin-EZ_CONF92_water

Title:	Empenthrin-EZ_CONF92_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419884
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_CONF92_water
O	-0.977431	-1.057203	-0.356233
O	-0.248891	0.284100	1.282206
C	1.893145	1.018804	-0.904119
C	2.507761	0.097327	0.105466
C	1.193154	-0.283251	-0.544268
C	1.349596	2.342784	-0.428453
C	2.472738	1.086965	-2.295866
C	3.709734	-0.708306	-0.197920
C	-0.052242	-0.298071	0.240643
C	4.861793	-0.702621	0.480307
C	5.139160	0.140737	1.687100
C	6.007841	-1.568319	0.050551
C	-2.289740	-1.124726	0.237922
C	-3.120581	0.068403	-0.164266
C	-2.872996	-2.373074	-0.244305
C	-3.440952	0.206659	-1.622309
C	-3.534933	0.914986	0.778237
C	-4.378926	2.134139	0.550233
C	-3.382748	-3.387056	-0.635520
C	-5.024374	2.642906	1.831339
H	2.416702	0.443938	1.129660
H	1.245806	-1.048305	-1.311167
H	2.122860	3.106779	-0.528256
H	0.496658	2.659234	-1.032181
H	1.040783	2.332031	0.614242
H	3.337478	1.753214	-2.315410
H	2.792871	0.115688	-2.670313
H	1.735154	1.483453	-2.995854
H	3.640164	-1.356413	-1.067022
H	4.285356	0.727678	2.020811
H	5.467239	-0.480342	2.524490
H	5.957432	0.836184	1.482828
H	6.891086	-0.964696	-0.173488
H	6.300269	-2.255450	0.848916
H	5.770270	-2.159788	-0.833263
H	-2.204970	-1.173323	1.327022
H	-4.298156	-0.410749	-1.902608
H	-3.677493	1.235497	-1.888618
H	-2.605667	-0.107724	-2.249691
H	-3.242438	0.720091	1.807154
H	-5.151951	1.926097	-0.193196
H	-3.759674	2.927966	0.119037
H	-3.831994	-4.290835	-0.983140
H	-5.673669	1.887905	2.277098
H	-4.271284	2.911495	2.573787
H	-5.629684	3.528803	1.640174

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	C13	1.442128
O1	C9	1.337354
O2	C9	1.209317
C3	C6	1.508187
C3	C7	1.509150
C3	C5	1.521456
C3	C4	1.498711
C4	C5	1.514987
C4	C8	1.478454
C4	H21	1.085083
C5	H22	1.084534
C5	C9	1.472181
C6	H25	1.087517
C6	H23	1.091598
C6	H24	1.091848
C7	H27	1.089071
C7	H26	1.091808
C7	H28	1.091428
C8	H29	1.086380
C8	C10	1.336886
C10	C12	1.499183
C10	C11	1.498177
C11	H32	1.093134
C11	H30	1.088505
C11	H31	1.092976
C12	H33	1.093012
C12	H34	1.093183
C12	H35	1.089680
C13	H36	1.093474
C13	C14	1.508512
C13	C15	1.459830
C14	C16	1.499214
C14	C17	1.332930
C15	C19	1.200440
C16	H39	1.090938
C16	H37	1.092959
C16	H38	1.088751
C17	H40	1.087294
C17	C18	1.500215
C18	H42	1.095246
C18	H41	1.092491
C18	C20	1.522064
C19	H43	1.067463
C20	H45	1.091107
C20	H46	1.089843
C20	H44	1.091014

Solvation input


CPCM Dielectric	-0.02528668Eh
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	-851.99890932	Eh
Nuclear Repulsion	1527.83965055	Eh
Electronic Energy	-2379.83855987	Eh
One Electron Energy	-4189.43550633	Eh
Two Electron Energy	1809.59694646	Eh
Potential Energy	-1699.97319522	Eh
Kinetic Energy	847.97428590	Eh
Virial Ratio	2.00474616
Dispersion correction	-0.019605819	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.38517	-8.19944	0.18572
y	13.04087	-12.84794	0.19293
z	-1.66482	0.76400	-0.90082
μ [Debye]			2.38874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99890932	Eh
Final Single Point Energy	-852.01851514
CPCM Dielectric	-0.02528668	Eh
Nuclear Repulsion	1527.83965055	Eh
Dispersion correction	-0.019605819	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License