Empenthrin-EZ_CONF226_octanol

Title:	Empenthrin-EZ_CONF226_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413213
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_CONF226_octanol
O	-0.936193	-0.281721	-0.281507
O	0.085139	-0.479297	1.706536
C	2.168608	1.418223	0.289681
C	2.694325	0.015491	0.330113
C	1.301298	0.275875	-0.213426
C	1.858363	2.104180	1.597211
C	2.666850	2.375307	-0.766681
C	3.748078	-0.472447	-0.578924
C	0.122459	-0.199524	0.532842
C	4.794119	-1.222013	-0.217001
C	5.039753	-1.676459	1.196334
C	5.827553	-1.639293	-1.218547
C	-2.200588	-0.746239	0.231552
C	-3.198206	0.382070	0.089947
C	-2.526676	-1.975870	-0.480422
C	-2.939840	1.511710	1.040656
C	-4.177339	0.332251	-0.813801
C	-5.235974	1.353347	-1.079385
C	-2.773572	-3.006821	-1.043162
C	-6.636594	0.760675	-0.948259
H	2.704022	-0.415442	1.325966
H	1.193470	0.233244	-1.291699
H	2.730302	2.674430	1.923513
H	1.031473	2.809343	1.486921
H	1.606825	1.413025	2.398423
H	3.623152	2.810133	-0.468530
H	2.805752	1.904456	-1.739065
H	1.959133	3.195943	-0.899956
H	3.660096	-0.186712	-1.622968
H	4.131248	-2.009405	1.699396
H	5.747076	-2.506007	1.224593
H	5.467374	-0.874882	1.804475
H	5.617815	-1.253101	-2.216247
H	6.821577	-1.289978	-0.925170
H	5.892762	-2.728805	-1.284783
H	-2.094747	-0.989015	1.293478
H	-1.986592	2.003251	0.832811
H	-3.709637	2.278347	1.000886
H	-2.888232	1.149533	2.069653
H	-4.247145	-0.552631	-1.441832
H	-5.105497	1.725926	-2.100715
H	-5.138590	2.219671	-0.424594
H	-2.995444	-3.921216	-1.547132
H	-7.398352	1.502789	-1.190677
H	-6.775480	-0.086159	-1.622829
H	-6.826093	0.409305	0.067113

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	1.338157
O1	C13	1.441423
O2	C9	1.207155
C3	C4	1.498556
C3	C6	1.508782
C3	C7	1.510018
C3	C5	1.519968
C4	C5	1.517814
C4	H21	1.085136
C4	C8	1.474730
C5	H22	1.084489
C5	C9	1.473968
C6	H25	1.087615
C6	H23	1.091758
C6	H24	1.092321
C7	H26	1.092008
C7	H27	1.089277
C7	H28	1.091819
C8	H29	1.086008
C8	C10	1.336802
C10	C11	1.504783
C10	C12	1.498400
C11	H32	1.093262
C11	H31	1.090529
C11	H30	1.090553
C12	H34	1.093698
C12	H35	1.093470
C12	H33	1.090202
C13	C14	1.512738
C13	C15	1.457818
C13	H36	1.094454
C14	C16	1.498895
C14	C17	1.333396
C15	C19	1.200206
C16	H39	1.092094
C16	H38	1.087153
C16	H37	1.092471
C17	H40	1.087342
C17	C18	1.494617
C18	H42	1.090299
C18	H41	1.094968
C18	C20	1.526496
C19	H43	1.067395
C20	H46	1.091032
C20	H44	1.090768
C20	H45	1.091541

Solvation input


CPCM Dielectric	-0.02096258Eh
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	-852.01073531	Eh
Nuclear Repulsion	1516.03754139	Eh
Electronic Energy	-2368.04827670	Eh
One Electron Energy	-4165.54205864	Eh
Two Electron Energy	1797.49378194	Eh
Potential Energy	-1699.97048873	Eh
Kinetic Energy	847.95975341	Eh
Virial Ratio	2.00477733
Dispersion correction	-0.019378864	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.57327	-5.52414	0.04912
y	9.58418	-8.94401	0.64017
z	-1.21436	0.49137	-0.72299
μ [Debye]			2.45772

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.01073531	Eh
Final Single Point Energy	-852.03011418
CPCM Dielectric	-0.02096258	Eh
Nuclear Repulsion	1516.03754139	Eh
Dispersion correction	-0.019378864	Eh

Report data

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