Kinoprene_CONF54_octanol

Title:	Kinoprene_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350130
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_CONF54_octanol
O	3.457858	-1.248026	1.152766
O	3.049038	-1.626410	-1.010591
C	-4.392658	-0.159595	-0.302692
C	-3.522668	1.026631	-0.730066
C	-3.000031	1.916210	0.396082
C	-1.949130	2.914361	-0.093530
C	-0.551586	2.320220	-0.303942
C	-3.623929	-1.191134	0.543273
C	-5.655356	0.278366	0.429455
C	0.298274	3.228205	-1.184914
C	0.153464	2.068451	1.024713
C	-2.340708	-1.602440	-0.092069
C	-1.142065	-1.448356	0.480577
C	0.143567	-1.716264	-0.155087
C	0.137491	-2.263788	-1.546119
C	1.245856	-1.413878	0.565486
C	2.633606	-1.460887	0.112972
C	4.851385	-1.179481	0.873788
C	5.210566	0.079846	0.233711
C	5.521122	1.125273	-0.269218
H	-4.700857	-0.668320	-1.223731
H	-2.679687	0.647822	-1.316906
H	-4.101499	1.647644	-1.422274
H	-3.835487	2.464574	0.839457
H	-2.583285	1.309168	1.205598
H	-1.867517	3.746604	0.614066
H	-2.301263	3.357152	-1.032270
H	-0.657042	1.359246	-0.821983
H	-4.265438	-2.070514	0.668926
H	-3.434860	-0.799057	1.546310
H	-6.225941	0.999555	-0.159250
H	-6.310465	-0.571816	0.630316
H	-5.426827	0.744793	1.389875
H	1.297282	2.814496	-1.338852
H	0.419336	4.216886	-0.734267
H	-0.153277	3.369176	-2.169126
H	-0.426370	1.425112	1.688938
H	1.124452	1.591622	0.876601
H	0.328601	3.009466	1.553614
H	-2.416109	-2.009924	-1.096660
H	-1.098587	-1.034347	1.484238
H	-0.531887	-3.122610	-1.610867
H	1.117379	-2.575030	-1.887620
H	-0.240316	-1.515172	-2.246131
H	1.106970	-1.060121	1.580588
H	5.180261	-2.024931	0.265491
H	5.347022	-1.258198	1.841440
H	5.797814	2.056419	-0.710981

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	C17	1.343828
O1	C18	1.422830
O2	C17	1.209287
C3	C9	1.523895
C3	H21	1.096403
C3	C8	1.539699
C3	C4	1.531882
C4	H23	1.095379
C4	C5	1.527321
C4	H22	1.094758
C5	H25	1.094300
C5	H24	1.093285
C5	C6	1.529843
C6	H26	1.095437
C6	H27	1.096036
C6	C7	1.533103
C7	H28	1.096795
C7	C10	1.524077
C7	C11	1.525060
C8	H30	1.093414
C8	H29	1.095733
C8	C12	1.489795
C9	H33	1.091873
C9	H32	1.091935
C9	H31	1.091904
C10	H35	1.093265
C10	H36	1.091991
C10	H34	1.092185
C11	H39	1.093581
C11	H37	1.091461
C11	H38	1.091843
C12	C13	1.337315
C12	H40	1.086707
C13	H41	1.086568
C13	C14	1.459004
C14	C15	1.494921
C14	C16	1.351186
C15	H42	1.090795
C15	H44	1.092328
C15	H43	1.083363
C16	H45	1.083912
C16	C17	1.460421
C18	H47	1.090047
C18	H46	1.092232
C18	C19	1.457606
C19	C20	1.200958
C20	H48	1.067120

Solvation input


CPCM Dielectric	-0.02220152Eh
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	-853.24425341	Eh
Nuclear Repulsion	1561.95985019	Eh
Electronic Energy	-2415.20410360	Eh
One Electron Energy	-4258.56114256	Eh
Two Electron Energy	1843.35703896	Eh
Potential Energy	-1702.39479811	Eh
Kinetic Energy	849.15054470	Eh
Virial Ratio	2.00482095
Dispersion correction	-0.023664743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.53484	28.29426	-1.24057
y	14.96940	-15.02408	-0.05469
z	-1.52961	2.06883	0.53922
μ [Debye]			3.44108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24425341	Eh
Final Single Point Energy	-853.26791816
CPCM Dielectric	-0.02220152	Eh
Nuclear Repulsion	1561.95985019	Eh
Dispersion correction	-0.023664743	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License