Empenthrin-EZ_CONF369_water

Title:	Empenthrin-EZ_CONF369_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413102
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_CONF369_water
O	-0.830848	-0.880988	0.611071
O	-0.896199	0.773698	2.111830
C	2.084705	-1.292140	1.393013
C	2.003785	-0.411354	0.185390
C	1.211042	-0.050699	1.440102
C	1.490221	-2.678477	1.318157
C	3.307097	-1.243702	2.280392
C	3.102270	0.465139	-0.260083
C	-0.260050	-0.008162	1.439426
C	3.371516	0.814461	-1.523219
C	2.574831	0.391052	-2.720727
C	4.552544	1.681714	-1.842108
C	-2.252220	-0.796599	0.402914
C	-2.572316	0.280284	-0.608877
C	-2.663798	-2.119060	-0.057751
C	-1.955584	0.113288	-1.963233
C	-3.362524	1.286561	-0.230701
C	-3.798006	2.453741	-1.056111
C	-3.037662	-3.191368	-0.447370
C	-3.044139	3.725170	-0.672085
H	1.395137	-0.825709	-0.610072
H	1.624479	0.757896	2.032489
H	2.282709	-3.393889	1.090942
H	1.051936	-2.971130	2.274086
H	0.730958	-2.786354	0.548074
H	3.072880	-1.652723	3.264814
H	4.111701	-1.846929	1.855870
H	3.688793	-0.234877	2.430701
H	3.753949	0.853422	0.517001
H	3.115126	-0.358213	-3.304607
H	1.598234	-0.024158	-2.479891
H	2.412749	1.239774	-3.387339
H	5.222618	1.183308	-2.547552
H	4.237503	2.611109	-2.323778
H	5.129382	1.939127	-0.954177
H	-2.758757	-0.585689	1.348688
H	-2.300956	-0.803525	-2.447464
H	-2.186865	0.942244	-2.627909
H	-0.866577	0.044424	-1.901232
H	-3.720891	1.290338	0.795662
H	-4.867812	2.612365	-0.897771
H	-3.669514	2.260038	-2.121359
H	-3.360950	-4.151868	-0.780157
H	-3.406715	4.579995	-1.243890
H	-3.167533	3.958356	0.386433
H	-1.976167	3.621118	-0.866772

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	1.331844
O1	C13	1.439010
O2	C9	1.211659
C3	C7	1.511301
C3	C5	1.518776
C3	C4	1.496892
C3	C6	1.510280
C4	H21	1.083929
C4	C5	1.527356
C4	C8	1.474230
C5	H22	1.084287
C5	C9	1.471707
C6	H24	1.091577
C6	H23	1.091549
C6	H25	1.086805
C7	H28	1.089042
C7	H27	1.091554
C7	H26	1.091441
C8	C10	1.337921
C8	H29	1.085960
C10	C11	1.499336
C10	C12	1.499548
C11	H31	1.088183
C11	H32	1.091316
C11	H30	1.092809
C12	H34	1.093175
C12	H33	1.093188
C12	H35	1.089690
C13	C14	1.511906
C13	C15	1.459627
C13	H36	1.093413
C14	C17	1.334181
C14	C16	1.497507
C15	C19	1.200592
C16	H37	1.092844
C16	H39	1.092942
C16	H38	1.087407
C17	H40	1.087135
C17	C18	1.494408
C18	H42	1.090314
C18	H41	1.093032
C18	C20	1.527195
C19	H43	1.066688
C20	H46	1.090548
C20	H45	1.090900
C20	H44	1.090481

Solvation input


CPCM Dielectric	-0.02697705Eh
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	-851.99701908	Eh
Nuclear Repulsion	1573.86492995	Eh
Electronic Energy	-2425.86194903	Eh
One Electron Energy	-4281.15488617	Eh
Two Electron Energy	1855.29293714	Eh
Potential Energy	-1699.97537800	Eh
Kinetic Energy	847.97835893	Eh
Virial Ratio	2.00473911
Dispersion correction	-0.021263771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.08655	-10.51760	0.56895
y	7.77835	-8.27343	-0.49508
z	-10.85089	9.59677	-1.25411
μ [Debye]			3.71972

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99701908	Eh
Final Single Point Energy	-852.01828285
CPCM Dielectric	-0.02697705	Eh
Nuclear Repulsion	1573.86492995	Eh
Dispersion correction	-0.021263771	Eh

Report data

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