Kinoprene_CONF422_water

Title:	Kinoprene_CONF422_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349946
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_CONF422_water
O	4.146220	-0.948159	0.535141
O	3.301606	-2.977131	0.947126
C	-3.853779	0.033618	-0.427187
C	-3.384963	0.834340	0.788810
C	-2.547456	2.076898	0.497197
C	-3.255951	3.115886	-0.363810
C	-2.458530	4.400993	-0.597033
C	-2.689871	-0.411930	-1.328473
C	-4.710556	-1.147984	0.015254
C	-3.155632	5.277685	-1.630780
C	-2.235528	5.184535	0.691848
C	-1.667504	-1.245252	-0.633213
C	-0.374087	-0.914495	-0.545649
C	0.664248	-1.716392	0.093722
C	0.252341	-2.997756	0.743159
C	1.920314	-1.218413	0.051710
C	3.138385	-1.839202	0.563472
C	5.427396	-1.391539	0.970088
C	6.081750	-2.224684	-0.029488
C	6.639975	-2.878807	-0.867388
H	-4.485831	0.678738	-1.046024
H	-4.269302	1.134842	1.361238
H	-2.815862	0.171584	1.450331
H	-2.268919	2.520922	1.456574
H	-1.604020	1.795564	0.018117
H	-4.220011	3.373075	0.092528
H	-3.493004	2.676657	-1.338388
H	-1.477635	4.120220	-0.999830
H	-2.208435	0.459069	-1.779448
H	-3.109627	-0.994920	-2.155979
H	-5.588817	-0.805953	0.565905
H	-5.064816	-1.727292	-0.839674
H	-4.164112	-1.828057	0.672356
H	-2.588283	6.188386	-1.832719
H	-4.147250	5.579578	-1.283732
H	-3.285457	4.753777	-2.579839
H	-1.667906	4.618365	1.431270
H	-1.683625	6.107031	0.500757
H	-3.189048	5.461506	1.149394
H	-2.016977	-2.172231	-0.188840
H	-0.045198	0.016458	-0.999178
H	1.058024	-3.492888	1.270444
H	-0.140772	-3.690689	-0.002968
H	-0.554967	-2.812734	1.452970
H	2.062738	-0.251306	-0.416596
H	5.366516	-1.915252	1.925220
H	6.009248	-0.485187	1.130782
H	7.130947	-3.467354	-1.609914

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	1.423790
O1	C17	1.345545
O2	C17	1.211905
C3	C9	1.525124
C3	H21	1.094819
C3	C8	1.538022
C3	C4	1.529573
C4	C5	1.526567
C4	H23	1.095779
C4	H22	1.095459
C5	H24	1.093227
C5	C6	1.524072
C5	H25	1.094869
C6	C7	1.530285
C6	H26	1.097179
C6	H27	1.094951
C7	C11	1.524756
C7	C10	1.524196
C7	H28	1.096920
C8	H30	1.095828
C8	H29	1.092611
C8	C12	1.490988
C9	H33	1.092192
C9	H31	1.091579
C9	H32	1.091787
C10	H36	1.091809
C10	H34	1.091806
C10	H35	1.093109
C11	H39	1.093280
C11	H38	1.091839
C11	H37	1.090637
C12	H40	1.085766
C12	C13	1.337907
C13	H41	1.086522
C13	C14	1.459443
C14	C15	1.494433
C14	C16	1.351832
C15	H42	1.082733
C15	H44	1.090785
C15	H43	1.091512
C16	H45	1.083924
C16	C17	1.459786
C18	H47	1.088967
C18	H46	1.090990
C18	C19	1.456524
C19	C20	1.200653
C20	H48	1.067139

Solvation input


CPCM Dielectric	-0.02686913Eh
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	-853.23289188	Eh
Nuclear Repulsion	1463.26505827	Eh
Electronic Energy	-2316.49795016	Eh
One Electron Energy	-4060.90319566	Eh
Two Electron Energy	1744.40524550	Eh
Potential Energy	-1702.38783610	Eh
Kinetic Energy	849.15494421	Eh
Virial Ratio	2.00480236
Dispersion correction	-0.019784337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.89585	38.74345	-1.15240
y	24.46923	-23.54286	0.92637
z	-2.12589	1.83605	-0.28985
μ [Debye]			3.82977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23289188	Eh
Final Single Point Energy	-853.25267622
CPCM Dielectric	-0.02686913	Eh
Nuclear Repulsion	1463.26505827	Eh
Dispersion correction	-0.019784337	Eh

Report data

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