Kinoprene_CONF224_water

Title:	Kinoprene_CONF224_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350007
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_CONF224_water
O	3.862502	-2.589422	1.530793
O	3.692182	-1.857348	-0.574168
C	-3.727763	0.067511	0.280155
C	-2.936062	1.225031	0.896946
C	-3.188452	2.584418	0.245556
C	-2.514499	2.720342	-1.116258
C	-2.838557	4.008072	-1.874540
C	-3.081995	-1.289110	0.601380
C	-5.177887	0.079718	0.747582
C	-2.393840	5.252971	-1.114835
C	-2.203321	3.977731	-3.260207
C	-1.750759	-1.446787	-0.048091
C	-0.611720	-1.701230	0.605156
C	0.707964	-1.809175	-0.009607
C	0.804311	-1.624109	-1.489891
C	1.743349	-2.058599	0.823384
C	3.157396	-2.145245	0.474286
C	5.273387	-2.701839	1.373414
C	5.927838	-1.399955	1.358392
C	6.485631	-0.336515	1.371771
H	-3.722513	0.175863	-0.810789
H	-3.175256	1.274289	1.964583
H	-1.862805	1.015451	0.842306
H	-4.264740	2.761108	0.143433
H	-2.819786	3.366268	0.914253
H	-2.795109	1.870775	-1.747491
H	-1.427725	2.648934	-0.985041
H	-3.926764	4.058096	-2.001517
H	-3.744973	-2.081266	0.235460
H	-2.999168	-1.419495	1.684593
H	-5.764451	-0.692195	0.246257
H	-5.242608	-0.100659	1.823288
H	-5.660187	1.037474	0.545921
H	-2.599852	6.158677	-1.688474
H	-1.318671	5.225993	-0.918441
H	-2.901785	5.357083	-0.155388
H	-1.113908	3.924954	-3.189568
H	-2.537492	3.112142	-3.835608
H	-2.451310	4.871841	-3.835270
H	-1.742061	-1.322071	-1.127404
H	-0.646799	-1.818434	1.684644
H	0.560316	-0.593627	-1.756182
H	0.077508	-2.259317	-1.997029
H	1.785142	-1.850958	-1.888738
H	1.522348	-2.203667	1.874377
H	5.529262	-3.268442	0.475725
H	5.615894	-3.276965	2.233198
H	6.977916	0.610224	1.380836

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	1.424079
O1	C17	1.345613
O2	C17	1.211667
C3	C8	1.536432
C3	H21	1.096324
C3	C9	1.523646
C3	C4	1.532016
C4	H23	1.094893
C4	C5	1.528379
C4	H22	1.095212
C5	H25	1.092868
C5	H24	1.095465
C5	C6	1.525525
C6	C7	1.529135
C6	H26	1.094971
C6	H27	1.096993
C7	H28	1.096732
C7	C11	1.524637
C7	C10	1.524696
C8	H30	1.094171
C8	H29	1.095878
C8	C12	1.489585
C9	H32	1.092643
C9	H31	1.091437
C9	H33	1.091136
C10	H34	1.091699
C10	H36	1.090590
C10	H35	1.093292
C11	H38	1.091788
C11	H39	1.091617
C11	H37	1.092976
C12	C13	1.337491
C12	H40	1.086529
C13	C14	1.459846
C13	H41	1.086398
C14	C15	1.494916
C14	C16	1.352076
C15	H42	1.091942
C15	H44	1.082852
C15	H43	1.090376
C16	H45	1.083731
C16	C17	1.459077
C18	H47	1.089637
C18	H46	1.091951
C18	C19	1.457201
C19	C20	1.200923
C20	H48	1.067118

Solvation input


CPCM Dielectric	-0.02680679Eh
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	-853.23320266	Eh
Nuclear Repulsion	1455.97573869	Eh
Electronic Energy	-2309.20894134	Eh
One Electron Energy	-4046.48687414	Eh
Two Electron Energy	1737.27793279	Eh
Potential Energy	-1702.38764301	Eh
Kinetic Energy	849.15444036	Eh
Virial Ratio	2.00480332
Dispersion correction	-0.019147375	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.39801	36.94753	-1.45048
y	25.20333	-25.37230	-0.16897
z	-9.61571	10.06038	0.44466
μ [Debye]			3.88003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23320266	Eh
Final Single Point Energy	-853.25235003
CPCM Dielectric	-0.02680679	Eh
Nuclear Repulsion	1455.97573869	Eh
Dispersion correction	-0.019147375	Eh

Report data

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