Kinoprene_CONF190_octanol

Title:	Kinoprene_CONF190_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350240
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H28O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Kinoprene_CONF190_octanol
O	3.691823	-1.499950	1.296193
O	3.265042	-2.460441	-0.673754
C	-4.136672	-0.356061	-0.493061
C	-3.271447	0.747712	-1.110348
C	-2.782199	1.823885	-0.147173
C	-1.863250	2.831193	-0.828931
C	-1.291198	3.907729	0.095823
C	-3.390005	-1.174049	0.574885
C	-5.442902	0.181255	0.079950
C	-0.228707	4.725436	-0.630128
C	-2.374267	4.825130	0.653791
C	-2.118355	-1.761121	0.068127
C	-0.910532	-1.503583	0.582061
C	0.354570	-2.023112	0.070719
C	0.299446	-2.971476	-1.083570
C	1.479225	-1.601687	0.690337
C	2.859045	-1.922041	0.329917
C	5.086079	-1.691337	1.086398
C	5.623670	-0.756859	0.105886
C	6.079960	0.026086	-0.681343
H	-4.392489	-1.045588	-1.306283
H	-2.405559	0.288701	-1.599562
H	-3.844961	1.223873	-1.912988
H	-3.639763	2.339731	0.293127
H	-2.240382	1.365502	0.687197
H	-2.397378	3.317041	-1.654981
H	-1.031321	2.285003	-1.287812
H	-0.805647	3.401691	0.939569
H	-4.049759	-1.987381	0.898174
H	-3.197423	-0.562248	1.460331
H	-5.275603	0.819546	0.949807
H	-5.987998	0.770026	-0.660733
H	-6.098427	-0.631998	0.397960
H	-0.653731	5.252483	-1.488461
H	0.580579	4.093071	-1.001236
H	0.217123	5.475723	0.026231
H	-2.911710	5.331513	-0.152561
H	-3.110281	4.285921	1.251893
H	-1.944678	5.597246	1.295440
H	-2.213363	-2.420462	-0.790557
H	-0.841512	-0.833424	1.434849
H	1.265197	-3.386404	-1.345214
H	-0.102522	-2.470930	-1.967067
H	-0.375487	-3.798056	-0.856349
H	1.370671	-0.944444	1.545681
H	5.308343	-2.720299	0.794760
H	5.551708	-1.516808	2.056616
H	6.482632	0.719219	-1.385943

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	C18	1.422882
O1	C17	1.343640
O2	C17	1.209158
C3	C4	1.532309
C3	H21	1.096458
C3	C9	1.524233
C3	C8	1.538546
C4	H22	1.095346
C4	C5	1.524867
C4	H23	1.095390
C5	C6	1.524444
C5	H24	1.093333
C5	H25	1.095378
C6	H27	1.095902
C6	C7	1.530145
C6	H26	1.097132
C7	C11	1.525120
C7	H28	1.097152
C7	C10	1.524643
C8	C12	1.489480
C8	H29	1.096038
C8	H30	1.093345
C9	H31	1.091813
C9	H33	1.091890
C9	H32	1.091967
C10	H36	1.092017
C10	H35	1.092040
C10	H34	1.093233
C11	H39	1.091981
C11	H38	1.090958
C11	H37	1.093377
C12	H40	1.086782
C12	C13	1.337644
C13	H41	1.086795
C13	C14	1.460090
C14	C16	1.351434
C14	C15	1.494930
C15	H42	1.083189
C15	H43	1.092104
C15	H44	1.091054
C16	C17	1.461654
C16	H45	1.084143
C18	H47	1.090226
C18	H46	1.092345
C18	C19	1.457277
C19	C20	1.200389
C20	H48	1.067258

Solvation input


CPCM Dielectric	-0.02217648Eh
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	-853.24697660	Eh
Nuclear Repulsion	1481.03596718	Eh
Electronic Energy	-2334.28294379	Eh
One Electron Energy	-4096.59360421	Eh
Two Electron Energy	1762.31066043	Eh
Potential Energy	-1702.39345968	Eh
Kinetic Energy	849.14648308	Eh
Virial Ratio	2.00482896
Dispersion correction	-0.019601182	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.54699	33.32231	-1.22467
y	22.61431	-22.46898	0.14533
z	-3.05601	3.64180	0.58579
μ [Debye]			3.47036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2469766	Eh
Final Single Point Energy	-853.26657778
CPCM Dielectric	-0.02217648	Eh
Nuclear Repulsion	1481.03596718	Eh
Dispersion correction	-0.019601182	Eh

Report data

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