Empenthrin-EZ_CONF154_water

Title:	Empenthrin-EZ_CONF154_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413145
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_CONF154_water
O	-0.951065	-0.223711	-0.291891
O	0.156565	-0.183398	1.655824
C	2.197201	1.397472	-0.229880
C	2.722754	0.052664	0.173466
C	1.326582	0.163566	-0.405125
C	1.894604	2.398549	0.856737
C	2.676828	2.040766	-1.507968
C	3.769522	-0.667640	-0.575458
C	0.155361	-0.093884	0.450026
C	4.810999	-1.289534	-0.013953
C	5.045617	-1.314043	1.474347
C	5.827171	-2.007751	-0.847336
C	-2.197364	-0.515578	0.367056
C	-3.297100	0.202727	-0.376817
C	-2.385726	-1.965400	0.373161
C	-3.495435	-0.177357	-1.811000
C	-4.015047	1.100161	0.301506
C	-5.168408	1.911352	-0.192421
C	-2.576250	-3.151298	0.369423
C	-6.495593	1.382375	0.347557
H	2.742839	-0.099531	1.247912
H	1.202796	-0.151207	-1.435583
H	1.078062	3.061461	0.564300
H	1.631904	1.935740	1.805878
H	2.774506	3.020368	1.032131
H	3.619967	2.564834	-1.341838
H	2.830971	1.323256	-2.312705
H	1.948961	2.774696	-1.858632
H	3.671591	-0.692944	-1.656618
H	5.204768	-0.312722	1.878891
H	4.203044	-1.745866	2.017573
H	5.926234	-1.905148	1.724077
H	5.879325	-3.064810	-0.573315
H	5.607278	-1.945323	-1.912889
H	6.827918	-1.599682	-0.682814
H	-2.167849	-0.158590	1.398549
H	-2.589388	-0.018847	-2.398577
H	-3.749921	-1.235713	-1.903290
H	-4.294148	0.390251	-2.282528
H	-3.769110	1.251096	1.349685
H	-5.202354	1.943093	-1.281812
H	-5.034288	2.942783	0.143568
H	-2.726447	-4.207986	0.366025
H	-7.324557	2.017056	0.033029
H	-6.690635	0.372492	-0.014711
H	-6.497639	1.350327	1.437995

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	1.439673
O1	C9	1.338460
O2	C9	1.209117
C3	C4	1.499134
C3	C6	1.508130
C3	C7	1.509098
C3	C5	1.520267
C4	H21	1.085358
C4	C5	1.515376
C4	C8	1.474940
C5	H22	1.084550
C5	C9	1.472862
C6	H24	1.088151
C6	H25	1.091627
C6	H23	1.091656
C7	H26	1.091677
C7	H27	1.089120
C7	H28	1.091517
C8	H29	1.085881
C8	C10	1.336680
C10	C11	1.506879
C10	C12	1.497654
C11	H30	1.091617
C11	H32	1.089613
C11	H31	1.091556
C12	H33	1.093243
C12	H34	1.089795
C12	H35	1.093198
C13	C14	1.509546
C13	H36	1.091920
C13	C15	1.462020
C14	C17	1.334525
C14	C16	1.496891
C15	C19	1.201111
C16	H38	1.092428
C16	H37	1.091464
C16	H39	1.087410
C17	H40	1.087173
C17	C18	1.494067
C18	H42	1.093036
C18	H41	1.090382
C18	C20	1.527355
C19	H43	1.067314
C20	H46	1.090911
C20	H44	1.090380
C20	H45	1.090478

Solvation input


CPCM Dielectric	-0.02549754Eh
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	-851.99830184	Eh
Nuclear Repulsion	1512.00854238	Eh
Electronic Energy	-2364.00684422	Eh
One Electron Energy	-4157.69449981	Eh
Two Electron Energy	1793.68765559	Eh
Potential Energy	-1699.97287143	Eh
Kinetic Energy	847.97456959	Eh
Virial Ratio	2.00474511
Dispersion correction	-0.019004237	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.59936	-4.72347	-0.12411
y	7.76901	-7.26109	0.50791
z	-4.53947	3.52093	-1.01854
μ [Debye]			2.91012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99830184	Eh
Final Single Point Energy	-852.01730608
CPCM Dielectric	-0.02549754	Eh
Nuclear Repulsion	1512.00854238	Eh
Dispersion correction	-0.019004237	Eh

Report data

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