Kinoprene_CONF565_water

Title:	Kinoprene_CONF565_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349921
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_CONF565_water
O	4.038427	-3.130599	1.252502
O	4.614188	-1.003983	0.881928
C	-3.010927	0.458387	0.015271
C	-2.884671	1.949284	0.334012
C	-2.921245	2.888944	-0.868724
C	-4.155686	2.754620	-1.757509
C	-5.501290	2.914702	-1.048270
C	-1.961452	-0.043312	-0.993849
C	-2.970864	-0.360687	1.299153
C	-5.627611	4.264283	-0.351404
C	-6.640217	2.716869	-2.042015
C	-0.552328	0.177718	-0.561270
C	0.288338	-0.808327	-0.228368
C	1.679086	-0.634938	0.179793
C	2.215665	0.758790	0.241264
C	2.365958	-1.762051	0.474214
C	3.764391	-1.867449	0.877959
C	5.370967	-3.412892	1.668649
C	6.306172	-3.431608	0.551211
C	7.084093	-3.478619	-0.362491
H	-3.986294	0.288174	-0.453247
H	-3.688043	2.215752	1.028163
H	-1.956022	2.122626	0.888535
H	-2.841306	3.916548	-0.503219
H	-2.031395	2.733096	-1.486110
H	-4.137750	1.781174	-2.258947
H	-4.092099	3.500060	-2.558592
H	-5.587054	2.130872	-0.286862
H	-2.117717	0.466128	-1.949973
H	-2.129737	-1.107772	-1.176103
H	-3.075321	-1.428354	1.096542
H	-2.032702	-0.217857	1.839892
H	-3.781890	-0.072507	1.970274
H	-6.609196	4.376962	0.113095
H	-5.505566	5.085270	-1.062867
H	-4.882589	4.396115	0.434697
H	-6.618658	3.483408	-2.820871
H	-6.575863	1.744858	-2.535062
H	-7.614040	2.773737	-1.552158
H	-0.215529	1.209386	-0.524566
H	-0.071117	-1.832751	-0.272364
H	1.563508	1.385003	0.851460
H	2.229018	1.200329	-0.757011
H	3.216980	0.817346	0.648639
H	1.836960	-2.705831	0.411630
H	5.327377	-4.399565	2.128783
H	5.704934	-2.707970	2.433009
H	7.767084	-3.519939	-1.181572

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	1.345707
O1	C18	1.424265
O2	C17	1.211505
C3	C4	1.529807
C3	C9	1.523430
C3	H21	1.095364
C3	C8	1.539942
C4	H22	1.094649
C4	C5	1.526720
C4	H23	1.095414
C5	H24	1.093597
C5	C6	1.527032
C5	H25	1.094206
C6	C7	1.529476
C6	H27	1.096110
C6	H26	1.095152
C7	C11	1.524409
C7	C10	1.524122
C7	H28	1.096124
C8	C12	1.490506
C8	H29	1.094587
C8	H30	1.092983
C9	H32	1.092221
C9	H31	1.091730
C9	H33	1.091428
C10	H36	1.091051
C10	H34	1.091771
C10	H35	1.093204
C11	H37	1.093007
C11	H39	1.091570
C11	H38	1.091807
C12	C13	1.337844
C12	H40	1.085873
C13	C14	1.459739
C13	H41	1.086549
C14	C15	1.494715
C14	C16	1.352354
C15	H44	1.082596
C15	H42	1.090775
C15	H43	1.091645
C16	H45	1.083733
C16	C17	1.459361
C18	C19	1.457267
C18	H46	1.089563
C18	H47	1.092106
C19	C20	1.200926
C20	H48	1.067276

Solvation input


CPCM Dielectric	-0.02694241Eh
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	-853.23251733	Eh
Nuclear Repulsion	1450.10355137	Eh
Electronic Energy	-2303.33606870	Eh
One Electron Energy	-4034.47493520	Eh
Two Electron Energy	1731.13886650	Eh
Potential Energy	-1702.38583972	Eh
Kinetic Energy	849.15332239	Eh
Virial Ratio	2.00480384
Dispersion correction	-0.020374377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.58770	47.04595	-1.54175
y	25.98413	-26.03636	-0.05223
z	-6.62421	6.56394	-0.06027
μ [Debye]			3.92407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23251733	Eh
Final Single Point Energy	-853.25289171
CPCM Dielectric	-0.02694241	Eh
Nuclear Repulsion	1450.10355137	Eh
Dispersion correction	-0.020374377	Eh

Report data

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