Kinoprene_CONF401_water

Title:	Kinoprene_CONF401_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349951
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_CONF401_water
O	3.962017	-3.152691	-0.382514
O	3.742973	-1.882928	1.440874
C	-3.122951	-0.100434	-0.937624
C	-3.091254	1.102414	0.005414
C	-3.137660	2.455739	-0.695893
C	-2.925386	3.613340	0.272731
C	-2.835043	4.993563	-0.379351
C	-2.931999	-1.425822	-0.176288
C	-4.408098	-0.160620	-1.754453
C	-4.131080	5.387916	-1.078940
C	-2.451519	6.043567	0.656973
C	-1.652903	-1.469627	0.592951
C	-0.514636	-1.966908	0.096773
C	0.780504	-1.932758	0.768182
C	0.825796	-1.374665	2.154163
C	1.835589	-2.413491	0.072756
C	3.234434	-2.431041	0.488296
C	5.363005	-3.244161	-0.144966
C	6.054207	-2.004118	-0.473347
C	6.635361	-0.995342	-0.766302
H	-2.278842	-0.006747	-1.631804
H	-3.923564	1.026258	0.715446
H	-2.176903	1.063251	0.606504
H	-2.360144	2.486101	-1.467981
H	-4.090534	2.575286	-1.217048
H	-2.002280	3.432436	0.834456
H	-3.732772	3.621944	1.015088
H	-2.039108	4.956964	-1.133020
H	-2.955683	-2.246087	-0.898088
H	-3.777727	-1.569704	0.502818
H	-5.284607	-0.216025	-1.104359
H	-4.525878	0.714352	-2.394053
H	-4.421690	-1.038513	-2.403030
H	-4.393513	4.701384	-1.884650
H	-4.054118	6.384975	-1.516772
H	-4.965485	5.402534	-0.372731
H	-1.503059	5.801481	1.140362
H	-2.347940	7.032532	0.206560
H	-3.210329	6.117184	1.440297
H	-1.661512	-1.027907	1.583666
H	-0.526113	-2.403044	-0.898459
H	0.097136	-1.886072	2.784688
H	0.545918	-0.319562	2.146246
H	1.797219	-1.461515	2.624227
H	1.645794	-2.826499	-0.911185
H	5.715613	-4.045649	-0.793144
H	5.574663	-3.537785	0.884983
H	7.152525	-0.099346	-1.025397

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	1.423925
O1	C17	1.344792
O2	C17	1.210968
C3	C9	1.523954
C3	H21	1.096897
C3	C4	1.528780
C3	C8	1.540373
C4	H23	1.094934
C4	C5	1.524950
C4	H22	1.096670
C5	H24	1.096163
C5	H25	1.092640
C5	C6	1.524248
C6	H27	1.096832
C6	C7	1.529179
C6	H26	1.095621
C7	C10	1.524681
C7	C11	1.524325
C7	H28	1.096754
C8	H29	1.092882
C8	H30	1.094140
C8	C12	1.493229
C9	H31	1.092685
C9	H32	1.090200
C9	H33	1.091574
C10	H36	1.093241
C10	H34	1.090581
C10	H35	1.091671
C11	H38	1.091628
C11	H39	1.093073
C11	H37	1.091717
C12	H40	1.084761
C12	C13	1.337585
C13	C14	1.459227
C13	H41	1.086661
C14	C16	1.352008
C14	C15	1.494812
C15	H42	1.090892
C15	H44	1.082666
C15	H43	1.091621
C16	C17	1.459366
C16	H45	1.083853
C18	H47	1.091700
C18	C19	1.457155
C18	H46	1.089427
C19	C20	1.200496
C20	H48	1.066488

Solvation input


CPCM Dielectric	-0.02649008Eh
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	-853.23314535	Eh
Nuclear Repulsion	1430.36098833	Eh
Electronic Energy	-2283.59413368	Eh
One Electron Energy	-3995.22498507	Eh
Two Electron Energy	1711.63085139	Eh
Potential Energy	-1702.39864130	Eh
Kinetic Energy	849.16549595	Eh
Virial Ratio	2.00479017
Dispersion correction	-0.018421698	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.02647	39.73682	-1.28965
y	30.41626	-30.65094	-0.23468
z	-2.77797	2.21817	-0.55980
μ [Debye]			3.62298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23314535	Eh
Final Single Point Energy	-853.25156705
CPCM Dielectric	-0.02649008	Eh
Nuclear Repulsion	1430.36098833	Eh
Dispersion correction	-0.018421698	Eh

Report data

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