Kinoprene_CONF23_water

Title:	Kinoprene_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350004
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_CONF23_water
O	3.293050	-1.353760	1.245387
O	2.858050	-1.274944	-0.945266
C	-4.399147	-0.090661	0.089017
C	-3.510868	1.091119	0.503979
C	-2.452995	1.510224	-0.513669
C	-1.543247	2.610107	0.022349
C	-0.372458	2.982825	-0.890558
C	-3.783757	-1.450887	0.474298
C	-5.781226	0.020535	0.723295
C	0.279358	4.276958	-0.416333
C	0.668634	1.869988	-0.968770
C	-2.463821	-1.702714	-0.162012
C	-1.300901	-1.748706	0.497830
C	0.007824	-1.803894	-0.141496
C	0.061267	-2.069615	-1.612748
C	1.080670	-1.555938	0.643295
C	2.456891	-1.394770	0.192501
C	4.676386	-1.160245	0.968829
C	4.966177	0.193336	0.513145
C	5.233693	1.311423	0.165690
H	-4.523332	-0.069806	-1.000228
H	-4.146694	1.959535	0.706027
H	-3.026070	0.854235	1.458724
H	-1.855461	0.647569	-0.811425
H	-2.949699	1.860554	-1.424646
H	-1.141399	2.307579	0.997116
H	-2.148015	3.503836	0.211587
H	-0.767691	3.153141	-1.899378
H	-4.480730	-2.237875	0.167785
H	-3.695616	-1.504589	1.563452
H	-6.287394	0.934665	0.409455
H	-6.418368	-0.822285	0.449261
H	-5.711545	0.040242	1.813527
H	1.112759	4.565791	-1.059544
H	0.670337	4.169463	0.598699
H	-0.432900	5.104251	-0.408294
H	0.254656	0.941976	-1.363824
H	1.500554	2.153139	-1.616434
H	1.081952	1.655103	0.020463
H	-2.474930	-1.791860	-1.244446
H	-1.305588	-1.631497	1.577795
H	-0.202167	-1.168690	-2.171883
H	-0.662321	-2.835988	-1.887565
H	1.038403	-2.394999	-1.950065
H	0.917959	-1.418666	1.705957
H	5.041409	-1.892143	0.245117
H	5.188511	-1.348137	1.912027
H	5.466047	2.303883	-0.150409

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	1.423921
O1	C17	1.345144
O2	C17	1.212353
C3	H21	1.096500
C3	C9	1.524735
C3	C8	1.541869
C3	C4	1.535525
C4	H23	1.096668
C4	H22	1.095100
C4	C5	1.526549
C5	H24	1.090816
C5	H25	1.095137
C5	C6	1.524696
C6	H27	1.095585
C6	H26	1.096894
C6	C7	1.530707
C7	C10	1.524642
C7	C11	1.525908
C7	H28	1.096784
C8	H30	1.094033
C8	H29	1.095021
C8	C12	1.486788
C9	H33	1.092634
C9	H32	1.091508
C9	H31	1.091025
C10	H36	1.091691
C10	H35	1.093028
C10	H34	1.091651
C11	H38	1.091666
C11	H37	1.090253
C11	H39	1.093430
C12	H40	1.086156
C12	C13	1.337868
C13	H41	1.086317
C13	C14	1.457582
C14	C15	1.496010
C14	C16	1.352175
C15	H44	1.083721
C15	H42	1.092564
C15	H43	1.089234
C16	C17	1.457112
C16	H45	1.083775
C18	C19	1.457329
C18	H47	1.089586
C18	H46	1.092097
C19	C20	1.201003
C20	H48	1.067185

Solvation input


CPCM Dielectric	-0.02787289Eh
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	-853.23159904	Eh
Nuclear Repulsion	1557.38505701	Eh
Electronic Energy	-2410.61665605	Eh
One Electron Energy	-4249.68927015	Eh
Two Electron Energy	1839.07261411	Eh
Potential Energy	-1702.39232503	Eh
Kinetic Energy	849.16072598	Eh
Virial Ratio	2.00479400
Dispersion correction	-0.023124827	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.44500	26.11339	-1.33161
y	15.01201	-15.20125	-0.18925
z	-3.20782	3.69600	0.48818
μ [Debye]			3.63692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23159904	Eh
Final Single Point Energy	-853.25472387
CPCM Dielectric	-0.02787289	Eh
Nuclear Repulsion	1557.38505701	Eh
Dispersion correction	-0.023124827	Eh

Report data

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