Empenthrin-EZ_CONF304_water

Title:	Empenthrin-EZ_CONF304_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459250
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Empenthrin-EZ_CONF304_water
O	-0.687528	-1.017757	0.346030
O	-0.459963	0.091693	2.272937
C	2.225235	-1.922520	0.758246
C	2.136845	-0.787527	-0.199830
C	1.487716	-0.657760	1.174180
C	1.482690	-3.201441	0.456257
C	3.519324	-2.161474	1.499624
C	3.284070	0.080915	-0.559330
C	0.035437	-0.494535	1.335229
C	3.154761	1.288674	-1.116065
C	1.823924	1.918637	-1.398584
C	4.347964	2.099759	-1.516003
C	-2.094542	-0.712169	0.293690
C	-2.299573	0.622204	-0.384929
C	-2.711598	-1.808577	-0.445616
C	-1.885171	0.696471	-1.824182
C	-2.818613	1.621609	0.330576
C	-3.124040	3.010751	-0.125730
C	-3.257770	-2.686614	-1.056132
C	-4.597477	3.352670	0.079172
H	1.419477	-0.938187	-1.001532
H	2.029050	-0.049891	1.890095
H	2.152458	-3.894916	-0.055474
H	1.148794	-3.688996	1.373674
H	0.617588	-3.059043	-0.186207
H	4.022217	-1.236013	1.779028
H	3.333798	-2.724665	2.415707
H	4.209416	-2.745280	0.887455
H	4.282651	-0.307456	-0.381849
H	1.599311	1.893259	-2.468298
H	1.000087	1.434635	-0.876294
H	1.827511	2.971723	-1.110115
H	4.360887	3.060248	-0.994779
H	5.285319	1.585796	-1.304124
H	4.323263	2.330282	-2.584245
H	-2.514339	-0.693460	1.302605
H	-0.943921	0.173477	-1.999610
H	-2.629253	0.230348	-2.474112
H	-1.749884	1.720731	-2.163341
H	-3.078080	1.419198	1.367174
H	-2.854105	3.158955	-1.171357
H	-2.516138	3.711386	0.454944
H	-3.739502	-3.468708	-1.600723
H	-4.884331	3.257548	1.127391
H	-4.803958	4.378069	-0.227887
H	-5.242802	2.693658	-0.502654

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	1.332274
O1	C13	1.440768
O2	C9	1.211768
C3	C4	1.487929
C3	C6	1.509374
C3	C5	1.522023
C3	C7	1.510433
C4	H21	1.086297
C4	C5	1.525159
C4	C8	1.483090
C5	H22	1.084012
C5	C9	1.470270
C6	H23	1.091497
C6	H24	1.091261
C6	H25	1.086940
C7	H28	1.091699
C7	H27	1.091243
C7	H26	1.089700
C8	H29	1.086046
C8	C10	1.336172
C10	C11	1.499266
C10	C12	1.497178
C11	H31	1.088922
C11	H30	1.093336
C11	H32	1.091887
C12	H35	1.093111
C12	H34	1.089810
C12	H33	1.092877
C13	C14	1.510997
C13	H36	1.092927
C13	C15	1.459261
C14	C16	1.499565
C14	C17	1.334226
C15	C19	1.200826
C16	H39	1.087401
C16	H38	1.092400
C16	H37	1.090985
C17	C18	1.493726
C17	H40	1.087579
C18	C20	1.526404
C18	H42	1.094357
C18	H41	1.090030
C19	H43	1.067856
C20	H44	1.090915
C20	H45	1.090121
C20	H46	1.090533

Solvation input


CPCM Dielectric	-0.02549930Eh
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	-851.99573202	Eh
Nuclear Repulsion	1583.83966336	Eh
Electronic Energy	-2435.83539538	Eh
One Electron Energy	-4301.07478730	Eh
Two Electron Energy	1865.23939192	Eh
Potential Energy	-1699.98481288	Eh
Kinetic Energy	847.98908085	Eh
Virial Ratio	2.00472489
Dispersion correction	-0.022391945	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.50582	-6.15000	0.35583
y	10.54157	-10.49374	0.04783
z	-8.02060	6.66492	-1.35568
μ [Debye]			3.56466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99573202	Eh
Final Single Point Energy	-852.01812397
CPCM Dielectric	-0.0254993	Eh
Nuclear Repulsion	1583.83966336	Eh
Dispersion correction	-0.022391945	Eh

Report data

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