Kinoprene_CONF412_water

Title:	Kinoprene_CONF412_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349948
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_CONF412_water
O	3.536418	-1.278801	1.286310
O	3.142831	-1.829219	-0.844554
C	-4.334876	-0.246776	-0.300399
C	-3.518727	0.973577	-0.741359
C	-3.028626	1.882468	0.382809
C	-2.251292	3.115836	-0.099845
C	-0.725895	2.983772	-0.097156
C	-3.546511	-1.198720	0.613627
C	-5.649627	0.141588	0.366169
C	-0.214285	1.895727	-1.033949
C	-0.080492	4.321003	-0.444003
C	-2.257255	-1.640100	0.012872
C	-1.061980	-1.432964	0.576404
C	0.225800	-1.775620	-0.017698
C	0.220228	-2.488126	-1.331652
C	1.326185	-1.394678	0.669031
C	2.716526	-1.539865	0.252035
C	4.937637	-1.327295	1.035602
C	5.391861	-0.178466	0.262439
C	5.780104	0.779507	-0.349182
H	-4.578926	-0.803832	-1.212325
H	-2.669264	0.632834	-1.340010
H	-4.137863	1.566766	-1.422927
H	-3.892072	2.217433	0.962976
H	-2.405387	1.317465	1.084103
H	-2.507655	3.966514	0.538078
H	-2.584637	3.393143	-1.107306
H	-0.422179	2.717918	0.922791
H	-4.170671	-2.079662	0.800493
H	-3.367202	-0.732337	1.586038
H	-5.489269	0.644204	1.321641
H	-6.230623	0.814157	-0.267490
H	-6.263978	-0.738886	0.562681
H	-0.512993	2.093216	-2.066641
H	-0.589036	0.908704	-0.763416
H	0.876350	1.842502	-1.011383
H	-0.402319	5.111926	0.236337
H	1.008380	4.264083	-0.391349
H	-0.343596	4.632593	-1.458100
H	-2.326734	-2.133322	-0.952840
H	-1.023135	-0.924827	1.536051
H	1.196707	-2.850762	-1.628907
H	-0.146765	-1.823310	-2.116629
H	-0.461418	-3.338142	-1.295632
H	1.182548	-0.916906	1.631188
H	5.221162	-2.258115	0.540295
H	5.409043	-1.320712	2.017980
H	6.124820	1.629028	-0.895258

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	1.424297
O1	C17	1.345400
O2	C17	1.211598
C3	C9	1.524372
C3	H21	1.096121
C3	C8	1.537257
C3	C4	1.532908
C4	H23	1.095325
C4	C5	1.526445
C4	H22	1.093653
C5	C6	1.535708
C5	H24	1.092856
C5	H25	1.095202
C6	H26	1.093765
C6	C7	1.531106
C6	H27	1.096812
C7	H28	1.096911
C7	C11	1.524806
C7	C10	1.524194
C8	H30	1.093274
C8	H29	1.095698
C8	C12	1.489263
C9	H31	1.091451
C9	H33	1.091457
C9	H32	1.091526
C10	H34	1.093015
C10	H36	1.092166
C10	H35	1.089881
C11	H38	1.091629
C11	H39	1.093026
C11	H37	1.091785
C12	H40	1.086598
C12	C13	1.337593
C13	H41	1.086570
C13	C14	1.459023
C14	C16	1.351873
C14	C15	1.494714
C15	H42	1.083225
C15	H43	1.092178
C15	H44	1.090168
C16	C17	1.458771
C16	H45	1.083810
C18	H47	1.089648
C18	H46	1.091852
C18	C19	1.457364
C19	C20	1.201052
C20	H48	1.067105

Solvation input


CPCM Dielectric	-0.02671934Eh
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	-853.23031977	Eh
Nuclear Repulsion	1535.99614525	Eh
Electronic Energy	-2389.22646502	Eh
One Electron Energy	-4206.69476293	Eh
Two Electron Energy	1817.46829791	Eh
Potential Energy	-1702.38491351	Eh
Kinetic Energy	849.15459374	Eh
Virial Ratio	2.00479975
Dispersion correction	-0.022476519	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.35213	30.01184	-1.34029
y	16.42345	-16.44486	-0.02141
z	-3.91553	4.59932	0.68379
μ [Debye]			3.82488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23031977	Eh
Final Single Point Energy	-853.25279629
CPCM Dielectric	-0.02671934	Eh
Nuclear Repulsion	1535.99614525	Eh
Dispersion correction	-0.022476519	Eh

Report data

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