Kinoprene_CONF43_water

Title:	Kinoprene_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349944
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_CONF43_water
O	3.352444	-0.164871	1.070368
O	3.149935	-1.414812	-0.769822
C	-4.433285	-0.334159	0.287325
C	-3.682757	0.979323	0.544685
C	-2.823090	1.461808	-0.622240
C	-1.796285	2.499653	-0.191698
C	-0.941102	3.073520	-1.321516
C	-3.594960	-1.556299	0.713157
C	-5.765376	-0.363127	1.026343
C	-0.061454	4.202674	-0.797965
C	-0.085054	2.003704	-1.990826
C	-2.281002	-1.648394	0.019999
C	-1.102751	-1.412365	0.608141
C	0.188192	-1.407123	-0.071607
C	0.213852	-1.790546	-1.515921
C	1.255389	-1.008244	0.656556
C	2.640826	-0.912316	0.207643
C	4.734546	0.022286	0.783706
C	5.514460	-1.186650	1.013335
C	6.181870	-2.162395	1.225842
H	-4.638695	-0.417237	-0.786450
H	-4.398721	1.767890	0.795663
H	-3.057102	0.858497	1.437015
H	-2.314829	0.613907	-1.085095
H	-3.472429	1.881089	-1.398231
H	-1.133226	2.051508	0.559500
H	-2.313048	3.322400	0.315159
H	-1.615658	3.492573	-2.077943
H	-4.172907	-2.461672	0.502083
H	-3.444612	-1.514580	1.796082
H	-5.618506	-0.254115	2.103572
H	-6.414682	0.450148	0.698770
H	-6.298689	-1.300865	0.859300
H	0.632451	3.836796	-0.036774
H	-0.657174	4.997552	-0.344791
H	0.533853	4.650792	-1.595712
H	0.534002	2.432975	-2.781065
H	0.586552	1.531952	-1.267317
H	-0.686994	1.215991	-2.445390
H	-2.320108	-1.883567	-1.039481
H	-1.087550	-1.166922	1.666288
H	-0.496043	-1.180348	-2.075893
H	-0.101426	-2.828286	-1.637430
H	1.187234	-1.677856	-1.976262
H	1.082670	-0.700839	1.681493
H	5.066763	0.807574	1.461767
H	4.881745	0.384032	-0.235856
H	6.771845	-3.033218	1.406031

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	1.423871
O1	C17	1.345128
O2	C17	1.211252
C3	C8	1.541995
C3	H21	1.096398
C3	C9	1.523632
C3	C4	1.534523
C4	H23	1.096493
C4	H22	1.094273
C4	C5	1.527591
C5	C6	1.522109
C5	H24	1.091559
C5	H25	1.095262
C6	H27	1.095838
C6	H26	1.097625
C6	C7	1.528774
C7	H28	1.096728
C7	C10	1.524098
C7	C11	1.524894
C8	H30	1.094108
C8	H29	1.094658
C8	C12	1.488434
C9	H32	1.091017
C9	H31	1.092647
C9	H33	1.091640
C10	H35	1.091824
C10	H36	1.091605
C10	H34	1.093061
C11	H39	1.090620
C11	H37	1.091779
C11	H38	1.094107
C12	H40	1.085971
C12	C13	1.337870
C13	H41	1.086346
C13	C14	1.458979
C14	C16	1.352122
C14	C15	1.494562
C15	H44	1.082629
C15	H42	1.090808
C15	H43	1.091361
C16	H45	1.083894
C16	C17	1.459507
C18	H46	1.089409
C18	H47	1.091803
C18	C19	1.456888
C19	C20	1.201113
C20	H48	1.067179

Solvation input


CPCM Dielectric	-0.02719915Eh
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	-853.23147519	Eh
Nuclear Repulsion	1540.96810270	Eh
Electronic Energy	-2394.19957789	Eh
One Electron Energy	-4216.47476478	Eh
Two Electron Energy	1822.27518689	Eh
Potential Energy	-1702.39838677	Eh
Kinetic Energy	849.16691158	Eh
Virial Ratio	2.00478653
Dispersion correction	-0.022613565	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.89602	29.39378	-1.50224
y	15.22605	-14.69707	0.52898
z	-5.74338	6.05547	0.31209
μ [Debye]			4.12521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23147519	Eh
Final Single Point Energy	-853.25408876
CPCM Dielectric	-0.02719915	Eh
Nuclear Repulsion	1540.9681027	Eh
Dispersion correction	-0.022613565	Eh

Report data

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