Kinoprene_CONF125_water

Title:	Kinoprene_CONF125_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350056
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_CONF125_water
O	3.717352	-0.279079	0.412430
O	3.297862	-2.288711	-0.471174
C	-4.306203	-0.532409	0.080047
C	-3.672930	0.434446	-0.925727
C	-3.048126	1.690777	-0.329279
C	-2.334360	2.532607	-1.381255
C	-1.641275	3.784846	-0.840952
C	-3.303860	-1.032805	1.133771
C	-5.524784	0.065631	0.772832
C	-0.504483	3.442105	0.117306
C	-1.119818	4.641042	-1.989786
C	-2.066645	-1.609601	0.538374
C	-0.841812	-1.111642	0.742609
C	0.395838	-1.634830	0.174662
C	0.303069	-2.842488	-0.700543
C	1.528384	-0.963160	0.482463
C	2.891379	-1.286016	0.073649
C	5.101509	-0.441744	0.120700
C	5.739029	-1.394909	1.020640
C	6.279194	-2.156921	1.775501
H	-4.642461	-1.405773	-0.490075
H	-2.903794	-0.100389	-1.493143
H	-4.434368	0.722407	-1.658072
H	-3.814329	2.300084	0.160640
H	-2.339185	1.408797	0.452614
H	-3.058921	2.830628	-2.146954
H	-1.589219	1.913119	-1.895240
H	-2.385676	4.373189	-0.290900
H	-3.801751	-1.803874	1.731434
H	-3.045260	-0.224889	1.823082
H	-6.261829	0.412698	0.046541
H	-6.014611	-0.670870	1.412531
H	-5.256057	0.915434	1.403103
H	0.246272	2.819237	-0.376314
H	-0.850909	2.901740	0.999141
H	-0.001538	4.344354	0.470239
H	-1.922402	4.933193	-2.669477
H	-0.647589	5.555233	-1.625359
H	-0.373385	4.097912	-2.574913
H	-2.204483	-2.473093	-0.106461
H	-0.738824	-0.240945	1.384645
H	-0.082698	-3.690670	-0.131988
H	1.249988	-3.131919	-1.138445
H	-0.405010	-2.662118	-1.510734
H	1.436668	-0.078866	1.102374
H	5.543906	0.545010	0.254547
H	5.257248	-0.734497	-0.919644
H	6.752525	-2.843145	2.441861

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	1.423888
O1	C17	1.345707
O2	C17	1.211387
C3	C4	1.532131
C3	H21	1.095844
C3	C9	1.523989
C3	C8	1.537993
C4	H23	1.095006
C4	H22	1.095253
C4	C5	1.524630
C5	H25	1.092459
C5	H24	1.094688
C5	C6	1.524727
C6	C7	1.529836
C6	H26	1.095491
C6	H27	1.096896
C7	H28	1.096740
C7	C11	1.524732
C7	C10	1.525787
C8	C12	1.489259
C8	H29	1.095283
C8	H30	1.093047
C9	H32	1.091595
C9	H31	1.091416
C9	H33	1.091614
C10	H35	1.090705
C10	H34	1.093279
C10	H36	1.091590
C11	H37	1.091546
C11	H39	1.092944
C11	H38	1.091583
C12	H40	1.086476
C12	C13	1.337868
C13	C14	1.458790
C13	H41	1.086706
C14	C16	1.352236
C14	C15	1.494332
C15	H43	1.082674
C15	H44	1.091017
C15	H42	1.091551
C16	H45	1.083825
C16	C17	1.459151
C18	H46	1.089639
C18	H47	1.091913
C18	C19	1.457686
C19	C20	1.200939
C20	H48	1.067231

Solvation input


CPCM Dielectric	-0.02672550Eh
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	-853.23349377	Eh
Nuclear Repulsion	1498.69600378	Eh
Electronic Energy	-2351.92949755	Eh
One Electron Energy	-4131.89941226	Eh
Two Electron Energy	1779.96991471	Eh
Potential Energy	-1702.39134387	Eh
Kinetic Energy	849.15785009	Eh
Virial Ratio	2.00479963
Dispersion correction	-0.020491944	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.13842	32.72026	-1.41816
y	18.91503	-18.25111	0.66392
z	-5.40186	5.61572	0.21386
μ [Debye]			4.01710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23349377	Eh
Final Single Point Energy	-853.25398572
CPCM Dielectric	-0.0267255	Eh
Nuclear Repulsion	1498.69600378	Eh
Dispersion correction	-0.020491944	Eh

Report data

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