Kinoprene_CONF284_water

Title:	Kinoprene_CONF284_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349987
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_CONF284_water
O	3.895204	-2.825244	1.031672
O	3.913269	-0.896381	-0.098122
C	-3.571267	0.109966	1.065007
C	-3.521699	1.451780	0.331062
C	-4.220684	1.459628	-1.022687
C	-4.310358	2.842035	-1.663390
C	-2.976228	3.533062	-1.955070
C	-2.963828	-1.051380	0.253348
C	-2.906846	0.221819	2.431434
C	-2.064886	2.678765	-2.828287
C	-3.224992	4.885922	-2.612390
C	-1.558779	-0.796850	-0.171468
C	-0.495107	-1.453296	0.305044
C	0.892268	-1.174123	-0.052812
C	1.147591	-0.099344	-1.060780
C	1.837918	-1.911260	0.571783
C	3.285546	-1.783564	0.437666
C	5.319012	-2.847419	1.015362
C	5.893332	-1.876449	1.937150
C	6.380814	-1.103125	2.715642
H	-4.625327	-0.145035	1.222670
H	-3.987034	2.208285	0.972643
H	-2.477507	1.763757	0.219303
H	-3.723409	0.769609	-1.710323
H	-5.236529	1.070377	-0.897900
H	-4.908321	3.494371	-1.017571
H	-4.867145	2.756780	-2.603652
H	-2.461557	3.714931	-1.005060
H	-3.575535	-1.224137	-0.637044
H	-3.015316	-1.964917	0.851079
H	-2.957345	-0.720836	2.979600
H	-1.853437	0.497283	2.345524
H	-3.394122	0.984082	3.042003
H	-1.767535	1.751050	-2.335859
H	-1.148237	3.215219	-3.081261
H	-2.558439	2.410634	-3.766243
H	-3.860572	5.522165	-1.993286
H	-2.291610	5.424261	-2.787591
H	-3.721301	4.766363	-3.578800
H	-1.416857	-0.010313	-0.906587
H	-0.651281	-2.239514	1.038419
H	2.180151	-0.049087	-1.383337
H	0.874135	0.874490	-0.649844
H	0.525610	-0.253874	-1.942724
H	1.507233	-2.686473	1.253251
H	5.707211	-2.693184	0.006525
H	5.596037	-3.855021	1.323603
H	6.802332	-0.407509	3.406638

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	1.424074
O1	C17	1.345222
O2	C17	1.211692
C3	H21	1.095868
C3	C9	1.523512
C3	C4	1.530228
C3	C8	1.541589
C4	H23	1.095517
C4	C5	1.523574
C4	H22	1.095656
C5	H25	1.095002
C5	H24	1.093733
C5	C6	1.526300
C6	H26	1.095529
C6	C7	1.530522
C6	H27	1.096072
C7	C10	1.524098
C7	H28	1.095665
C7	C11	1.524527
C8	H30	1.092924
C8	H29	1.093997
C8	C12	1.489771
C9	H33	1.091456
C9	H31	1.091620
C9	H32	1.092214
C10	H35	1.091799
C10	H34	1.091585
C10	H36	1.093275
C11	H37	1.091814
C11	H38	1.091653
C11	H39	1.092962
C12	H40	1.085902
C12	C13	1.337678
C13	C14	1.459729
C13	H41	1.086447
C14	C16	1.351941
C14	C15	1.495439
C15	H44	1.090213
C15	H42	1.082935
C15	H43	1.091787
C16	C17	1.459425
C16	H45	1.083839
C18	C19	1.456818
C18	H47	1.089503
C18	H46	1.091897
C19	C20	1.200716
C20	H48	1.067256

Solvation input


CPCM Dielectric	-0.02706586Eh
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	-853.23326634	Eh
Nuclear Repulsion	1476.60331135	Eh
Electronic Energy	-2329.83657769	Eh
One Electron Energy	-4087.52085841	Eh
Two Electron Energy	1757.68428072	Eh
Potential Energy	-1702.38903933	Eh
Kinetic Energy	849.15577299	Eh
Virial Ratio	2.00480182
Dispersion correction	-0.020786657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.49534	37.03375	-1.46159
y	23.11794	-23.52385	-0.40590
z	-10.86107	10.94883	0.08775
μ [Debye]			3.86212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23326634	Eh
Final Single Point Energy	-853.254053
CPCM Dielectric	-0.02706586	Eh
Nuclear Repulsion	1476.60331135	Eh
Dispersion correction	-0.020786657	Eh

Report data

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