Empenthrin-EZ_CONF93_water

Title:	Empenthrin-EZ_CONF93_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419883
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_CONF93_water
O	-0.940353	-0.964493	-0.409390
O	-0.240720	0.427407	1.198315
C	1.949373	1.170281	-0.916630
C	2.527826	0.181790	0.047268
C	1.202833	-0.122731	-0.631961
C	1.448654	2.487246	-0.376713
C	2.535189	1.293598	-2.302815
C	3.699219	-0.656526	-0.276003
C	-0.035423	-0.161978	0.162063
C	4.767703	-0.863651	0.501262
C	4.966880	-0.262344	1.859155
C	5.885760	-1.752687	0.045542
C	-2.230481	-1.090523	0.222203
C	-3.140062	0.040518	-0.187222
C	-2.751669	-2.385221	-0.206032
C	-3.514157	0.114952	-1.637207
C	-3.570058	0.891586	0.744305
C	-4.488178	2.055189	0.513404
C	-3.211760	-3.438950	-0.551278
C	-5.157063	2.530731	1.795053
H	2.431920	0.476248	1.086774
H	1.241911	-0.851009	-1.434351
H	2.240979	3.233677	-0.457922
H	0.596400	2.851246	-0.953695
H	1.155709	2.441346	0.669251
H	3.420861	1.931691	-2.285434
H	2.824082	0.335103	-2.731530
H	1.811945	1.751453	-2.979881
H	3.676762	-1.152793	-1.241828
H	5.913363	0.282115	1.899401
H	4.178799	0.425605	2.157189
H	5.031143	-1.045209	2.618981
H	6.047121	-2.571024	0.751982
H	5.694439	-2.187276	-0.935416
H	6.828226	-1.201629	-0.006983
H	-2.113799	-1.103164	1.309333
H	-3.812655	1.120833	-1.926544
H	-2.684298	-0.176068	-2.282406
H	-4.345776	-0.554861	-1.868902
H	-3.232059	0.745465	1.767348
H	-5.249940	1.796200	-0.225205
H	-3.919354	2.882498	0.076183
H	-3.613088	-4.379730	-0.856343
H	-5.816854	3.376417	1.601885
H	-5.756165	1.740050	2.248759
H	-4.418198	2.849936	2.531590

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	1.441951
O1	C9	1.337717
O2	C9	1.209686
C3	C4	1.496937
C3	C7	1.509933
C3	C6	1.508849
C3	C5	1.519947
C4	H21	1.084655
C4	C5	1.519767
C4	C8	1.476292
C5	H22	1.084318
C5	C9	1.471493
C6	H25	1.087182
C6	H23	1.091574
C6	H24	1.091669
C7	H26	1.091732
C7	H27	1.089022
C7	H28	1.091390
C8	H29	1.086095
C8	C10	1.337423
C10	C11	1.498371
C10	C12	1.499372
C11	H32	1.092860
C11	H31	1.087736
C11	H30	1.092651
C12	H35	1.093008
C12	H33	1.093055
C12	H34	1.089839
C13	H36	1.093447
C13	C14	1.508052
C13	C15	1.459885
C14	C16	1.499315
C14	C17	1.333025
C15	C19	1.200510
C16	H38	1.090706
C16	H39	1.092667
C16	H37	1.088400
C17	H40	1.087296
C17	C18	1.500077
C18	H42	1.095063
C18	H41	1.092200
C18	C20	1.521897
C19	H43	1.067331
C20	H46	1.091009
C20	H44	1.089873
C20	H45	1.090848

Solvation input


CPCM Dielectric	-0.02519254Eh
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	-851.99907598	Eh
Nuclear Repulsion	1525.49254152	Eh
Electronic Energy	-2377.49161751	Eh
One Electron Energy	-4184.75942513	Eh
Two Electron Energy	1807.26780762	Eh
Potential Energy	-1699.97734971	Eh
Kinetic Energy	847.97827372	Eh
Virial Ratio	2.00474163
Dispersion correction	-0.019358215	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.61794	-7.43684	0.18110
y	11.76794	-11.68504	0.08289
z	-1.07896	0.24661	-0.83235
μ [Debye]			2.17538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99907598	Eh
Final Single Point Energy	-852.0184342
CPCM Dielectric	-0.02519254	Eh
Nuclear Repulsion	1525.49254152	Eh
Dispersion correction	-0.019358215	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License