Empenthrin-EZ_CONF48_water

Title:	Empenthrin-EZ_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413088
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_CONF48_water
O	-1.049721	-1.124058	-0.402226
O	-0.174950	-0.515135	1.566305
C	1.608491	1.158906	-0.489090
C	2.410273	0.098060	0.207121
C	1.101305	-0.275478	-0.448571
C	0.945075	2.223482	0.349253
C	2.048954	1.661901	-1.841397
C	3.664339	-0.447415	-0.353956
C	-0.067751	-0.636294	0.369027
C	4.843996	-0.526412	0.270247
C	5.105010	-0.045301	1.664604
C	6.033422	-1.134004	-0.410341
C	-2.292120	-1.428652	0.227059
C	-3.115529	-0.198471	0.573918
C	-3.019824	-2.285111	-0.706291
C	-4.198235	-0.493752	1.564317
C	-2.844437	0.989467	0.036892
C	-3.535839	2.289484	0.303515
C	-3.643359	-2.989038	-1.452393
C	-3.781243	3.075228	-0.979670
H	2.365281	0.155069	1.289559
H	1.163641	-0.800365	-1.395760
H	1.607742	3.086894	0.431982
H	0.017267	2.566901	-0.113951
H	0.716553	1.894840	1.361084
H	2.806376	2.440280	-1.730241
H	2.467909	0.877237	-2.469583
H	1.204868	2.097886	-2.378577
H	3.605857	-0.825945	-1.370555
H	5.957559	0.636825	1.676778
H	4.263644	0.475227	2.115596
H	5.372015	-0.878529	2.318590
H	6.853121	-0.414690	-0.483757
H	6.419419	-1.981907	0.161212
H	5.800290	-1.484072	-1.415583
H	-2.111640	-1.999612	1.145650
H	-4.782160	-1.367392	1.266070
H	-3.768617	-0.723757	2.542519
H	-4.889743	0.335327	1.692162
H	-2.021444	1.067849	-0.668575
H	-2.903302	2.890216	0.965514
H	-4.476675	2.143708	0.835102
H	-4.194599	-3.611175	-2.121802
H	-4.254495	4.033738	-0.766310
H	-2.845295	3.278257	-1.502584
H	-4.431175	2.528599	-1.663676

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	1.340526
O1	C13	1.425599
O2	C9	1.208158
C3	C4	1.500986
C3	C6	1.508729
C3	C7	1.508558
C3	C5	1.521952
C4	H21	1.084872
C4	C8	1.478185
C4	C5	1.510914
C5	H22	1.084693
C5	C9	1.471512
C6	H25	1.088131
C6	H23	1.091536
C6	H24	1.092393
C7	H26	1.091750
C7	H27	1.088962
C7	H28	1.091387
C8	C10	1.336959
C8	H29	1.086360
C10	C12	1.499034
C10	C11	1.497941
C11	H32	1.092364
C11	H31	1.087309
C11	H30	1.091918
C12	H34	1.092980
C12	H33	1.093027
C12	H35	1.089683
C13	C14	1.520414
C13	C15	1.460896
C13	H36	1.096530
C14	C17	1.331572
C14	C16	1.496774
C15	C19	1.200407
C16	H38	1.092865
C16	H37	1.092322
C16	H39	1.087152
C17	C18	1.496385
C17	H40	1.086805
C18	H41	1.095091
C18	H42	1.090416
C18	C20	1.524526
C19	H43	1.067253
C20	H45	1.091173
C20	H44	1.090060
C20	H46	1.090449

Solvation input


CPCM Dielectric	-0.02653693Eh
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	-851.99865394	Eh
Nuclear Repulsion	1550.66366554	Eh
Electronic Energy	-2402.66231948	Eh
One Electron Energy	-4234.86163625	Eh
Two Electron Energy	1832.19931677	Eh
Potential Energy	-1699.97478315	Eh
Kinetic Energy	847.97612921	Eh
Virial Ratio	2.00474368
Dispersion correction	-0.020734371	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.81186	-8.66391	0.14795
y	15.13470	-14.67114	0.46356
z	-0.68445	0.04361	-0.64084
μ [Debye]			2.04524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99865394	Eh
Final Single Point Energy	-852.01938831
CPCM Dielectric	-0.02653693	Eh
Nuclear Repulsion	1550.66366554	Eh
Dispersion correction	-0.020734371	Eh

Report data

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