Kinoprene_CONF113_water

Title:	Kinoprene_CONF113_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350065
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_CONF113_water
O	3.842101	-0.759769	1.426554
O	3.540914	-1.114278	-0.760131
C	-4.329729	-0.308446	0.176331
C	-4.220133	1.098761	0.771750
C	-2.955037	1.897149	0.469101
C	-2.723272	2.157489	-1.014271
C	-1.415576	2.882779	-1.333696
C	-3.213351	-1.258472	0.639498
C	-5.686041	-0.902712	0.545073
C	-1.194978	2.938645	-2.840675
C	-1.373149	4.285637	-0.737529
C	-1.901538	-1.096360	-0.051018
C	-0.721581	-1.032145	0.576053
C	0.580339	-0.946193	-0.074987
C	0.608265	-0.840156	-1.565908
C	1.662130	-0.958394	0.736845
C	3.066924	-0.954390	0.343680
C	5.252832	-0.769320	1.231533
C	5.762929	-2.115477	1.002668
C	6.197273	-3.222099	0.831847
H	-4.284315	-0.240292	-0.916392
H	-5.084978	1.677093	0.428384
H	-4.330505	1.015369	1.858692
H	-3.031372	2.850320	0.999541
H	-2.081644	1.392739	0.889777
H	-3.563139	2.736963	-1.417852
H	-2.728473	1.207678	-1.557900
H	-0.596358	2.299298	-0.894220
H	-3.548067	-2.283030	0.434887
H	-3.085977	-1.190215	1.724345
H	-6.503552	-0.251697	0.230828
H	-5.838735	-1.875373	0.074355
H	-5.773408	-1.041285	1.625545
H	-1.184467	1.939096	-3.280411
H	-0.246700	3.418321	-3.090048
H	-1.989382	3.506264	-3.332086
H	-2.211848	4.886514	-1.099115
H	-1.420766	4.275059	0.351907
H	-0.454021	4.805114	-1.015049
H	-1.941620	-1.073475	-1.136571
H	-0.709912	-1.061093	1.662090
H	0.208722	-1.748334	-2.021015
H	1.599812	-0.671027	-1.967177
H	-0.032674	-0.018471	-1.891698
H	1.489706	-0.989843	1.806419
H	5.675575	-0.366321	2.151423
H	5.547073	-0.105701	0.415768
H	6.576834	-4.209808	0.691961

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	1.424179
O1	C17	1.345880
O2	C17	1.211870
C3	C4	1.531916
C3	H21	1.095788
C3	C8	1.537327
C3	C9	1.526009
C4	C5	1.526266
C4	H22	1.095593
C4	H23	1.095709
C5	C6	1.523773
C5	H25	1.092801
C5	H24	1.093494
C6	H26	1.097290
C6	H27	1.094395
C6	C7	1.529100
C7	C11	1.524869
C7	C10	1.524064
C7	H28	1.097592
C8	H29	1.097096
C8	H30	1.094430
C8	C12	1.491290
C9	H33	1.092820
C9	H32	1.091311
C9	H31	1.091281
C10	H35	1.091562
C10	H34	1.092051
C10	H36	1.093048
C11	H39	1.091636
C11	H38	1.090527
C11	H37	1.093258
C12	H40	1.086534
C12	C13	1.337774
C13	C14	1.458162
C13	H41	1.086485
C14	C15	1.494948
C14	C16	1.352587
C15	H44	1.091837
C15	H43	1.082953
C15	H42	1.091579
C16	H45	1.083839
C16	C17	1.458781
C18	H47	1.091989
C18	H46	1.089641
C18	C19	1.457641
C19	C20	1.201019
C20	H48	1.067335

Solvation input


CPCM Dielectric	-0.02703518Eh
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	-853.23160890	Eh
Nuclear Repulsion	1510.11136119	Eh
Electronic Energy	-2363.34297009	Eh
One Electron Energy	-4154.61641109	Eh
Two Electron Energy	1791.27344100	Eh
Potential Energy	-1702.38088593	Eh
Kinetic Energy	849.14927704	Eh
Virial Ratio	2.00480756
Dispersion correction	-0.021666672	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.88971	35.49523	-1.39448
y	17.75175	-17.49090	0.26085
z	-7.63757	8.20275	0.56518
μ [Debye]			3.88159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2316089	Eh
Final Single Point Energy	-853.25327557
CPCM Dielectric	-0.02703518	Eh
Nuclear Repulsion	1510.11136119	Eh
Dispersion correction	-0.021666672	Eh

Report data

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