Empenthrin-EZ_CONF193_octanol

Title:	Empenthrin-EZ_CONF193_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420038
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_CONF193_octanol
O	-0.742076	0.140405	-0.105350
O	0.290534	0.104794	1.875468
C	2.425056	1.732444	0.129925
C	2.907690	0.373812	0.507309
C	1.541095	0.518969	-0.126710
C	2.070156	2.713317	1.219284
C	2.977836	2.392372	-1.109600
C	4.002785	-0.320363	-0.219831
C	0.338093	0.241842	0.676007
C	4.062568	-1.637640	-0.433053
C	2.999200	-2.594855	0.010240
C	5.221627	-2.261253	-1.148186
C	-1.989338	-0.206825	0.515305
C	-3.095825	0.164652	-0.441665
C	-1.993269	-1.638380	0.819099
C	-3.062358	-0.489649	-1.787361
C	-4.028127	1.015404	-0.008184
C	-5.249821	1.479461	-0.732225
C	-2.025177	-2.815036	1.057205
C	-6.511071	0.834920	-0.161144
H	2.867948	0.169664	1.575155
H	1.455311	0.235480	-1.169983
H	1.286905	3.399585	0.891122
H	1.732896	2.233029	2.136072
H	2.946385	3.314105	1.473178
H	2.265573	3.117461	-1.508357
H	3.901328	2.930168	-0.883100
H	3.196399	1.677575	-1.903527
H	4.825401	0.297728	-0.569950
H	2.524798	-3.072110	-0.851847
H	3.432045	-3.402410	0.606272
H	2.215458	-2.129553	0.605664
H	5.954386	-1.521250	-1.470478
H	5.733420	-2.985574	-0.508896
H	4.888161	-2.812624	-2.031495
H	-2.111057	0.353728	1.445662
H	-3.117628	-1.577197	-1.696709
H	-3.887414	-0.174991	-2.422348
H	-2.136426	-0.265544	-2.320938
H	-3.929079	1.398416	1.004942
H	-5.186358	1.277530	-1.802002
H	-5.326545	2.565329	-0.627110
H	-2.043263	-3.861167	1.266271
H	-6.497663	-0.246986	-0.300410
H	-6.610814	1.029673	0.908029
H	-7.404254	1.224034	-0.652393

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	1.435773
O1	C9	1.337002
O2	C9	1.208201
C3	C4	1.490381
C3	C6	1.508234
C3	C7	1.509136
C3	C5	1.523079
C4	C5	1.513484
C4	H21	1.087911
C4	C8	1.486555
C5	H22	1.084501
C5	C9	1.472538
C6	H24	1.088541
C6	H25	1.092330
C6	H23	1.091850
C7	H27	1.092412
C7	H28	1.090424
C7	H26	1.091824
C8	H29	1.086884
C8	C10	1.335761
C10	C11	1.497839
C10	C12	1.497907
C11	H31	1.093048
C11	H32	1.088709
C11	H30	1.093629
C12	H33	1.090143
C12	H34	1.093282
C12	H35	1.093364
C13	C14	1.509338
C13	C15	1.463440
C13	H36	1.092977
C14	C17	1.334493
C14	C16	1.496706
C15	C19	1.200930
C16	H37	1.092718
C16	H39	1.091915
C16	H38	1.087628
C17	H40	1.087627
C17	C18	1.494028
C18	H42	1.093638
C18	H41	1.090517
C18	C20	1.527193
C19	H43	1.066970
C20	H46	1.091105
C20	H45	1.091333
C20	H44	1.090915

Solvation input


CPCM Dielectric	-0.02126496Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-852.01160248	Eh
Nuclear Repulsion	1535.85924187	Eh
Electronic Energy	-2387.87084434	Eh
One Electron Energy	-4205.33469304	Eh
Two Electron Energy	1817.46384869	Eh
Potential Energy	-1699.98528203	Eh
Kinetic Energy	847.97367955	Eh
Virial Ratio	2.00476185
Dispersion correction	-0.020063566	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.83241	-1.06151	-0.22910
y	2.87867	-2.69765	0.18102
z	-8.64822	7.46310	-1.18512
μ [Debye]			3.10241

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.01160248	Eh
Final Single Point Energy	-852.03166604
CPCM Dielectric	-0.02126496	Eh
Nuclear Repulsion	1535.85924187	Eh
Dispersion correction	-0.020063566	Eh

Report data

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