Kinoprene_CONF257_water

Title:	Kinoprene_CONF257_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349995
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_CONF257_water
O	4.451087	-3.429060	-0.222949
O	4.368288	-1.995253	1.488515
C	-2.493174	0.881047	-0.563154
C	-3.851661	0.995923	-1.258248
C	-4.421378	2.407370	-1.385968
C	-4.604456	3.120209	-0.052109
C	-5.231206	4.512550	-0.147477
C	-2.087514	-0.598078	-0.476715
C	-1.421004	1.705393	-1.263633
C	-6.662112	4.471082	-0.673138
C	-5.189169	5.201304	1.212209
C	-0.854770	-0.814355	0.330652
C	0.245990	-1.427716	-0.117551
C	1.475703	-1.617987	0.645332
C	1.511967	-1.103352	2.048520
C	2.485616	-2.259638	0.016500
C	3.825635	-2.512489	0.537139
C	5.786161	-3.770931	0.135954
C	6.730648	-2.709981	-0.188880
C	7.516300	-1.847197	-0.473002
H	-2.591601	1.249598	0.464332
H	-3.767688	0.558059	-2.259169
H	-4.573185	0.374497	-0.716931
H	-3.783939	3.014588	-2.036449
H	-5.382409	2.331351	-1.901568
H	-3.631409	3.216690	0.440161
H	-5.217973	2.499174	0.612431
H	-4.628853	5.105978	-0.846050
H	-1.960072	-1.009544	-1.482632
H	-2.909964	-1.151362	-0.008825
H	-0.449113	1.597974	-0.779199
H	-1.305505	1.393735	-2.305085
H	-1.662819	2.769041	-1.261926
H	-6.723169	4.072824	-1.686513
H	-7.101790	5.470085	-0.693927
H	-7.293597	3.847812	-0.034582
H	-5.772550	4.645739	1.950815
H	-4.167959	5.278329	1.590433
H	-5.599299	6.211787	1.163142
H	-0.884341	-0.425760	1.344997
H	0.253896	-1.804255	-1.136441
H	0.658705	-1.487518	2.608893
H	1.427184	-0.015011	2.056037
H	2.413792	-1.373694	2.583866
H	2.304906	-2.631808	-0.985394
H	6.021568	-4.664642	-0.441060
H	5.857810	-4.034199	1.193162
H	8.215092	-1.078093	-0.715914

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	1.424117
O1	C17	1.345001
O2	C17	1.211248
C3	H21	1.096013
C3	C8	1.536178
C3	C4	1.530307
C3	C9	1.523078
C4	H23	1.095350
C4	C5	1.527440
C4	H22	1.095728
C5	C6	1.523429
C5	H24	1.094608
C5	H25	1.093253
C6	C7	1.529877
C6	H26	1.094741
C6	H27	1.097133
C7	C10	1.524969
C7	H28	1.096809
C7	C11	1.524761
C8	H30	1.096115
C8	H29	1.094264
C8	C12	1.489387
C9	H33	1.090791
C9	H31	1.091232
C9	H32	1.093203
C10	H36	1.093157
C10	H35	1.091676
C10	H34	1.090535
C11	H38	1.091722
C11	H39	1.091646
C11	H37	1.092943
C12	H40	1.086635
C12	C13	1.337449
C13	C14	1.459585
C13	H41	1.086269
C14	C15	1.495025
C14	C16	1.351692
C15	H43	1.091664
C15	H44	1.083037
C15	H42	1.090714
C16	C17	1.459674
C16	H45	1.083955
C18	C19	1.457116
C18	H47	1.091848
C18	H46	1.089532
C19	C20	1.200987
C20	H48	1.067163

Solvation input


CPCM Dielectric	-0.02693130Eh
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	-853.23398193	Eh
Nuclear Repulsion	1411.56879977	Eh
Electronic Energy	-2264.80278170	Eh
One Electron Energy	-3957.59143735	Eh
Two Electron Energy	1692.78865565	Eh
Potential Energy	-1702.39145307	Eh
Kinetic Energy	849.15747114	Eh
Virial Ratio	2.00480065
Dispersion correction	-0.018767443	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.03488	47.63051	-1.40437
y	31.48677	-31.56804	-0.08127
z	-2.76075	2.26210	-0.49865
μ [Debye]			3.79361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23398193	Eh
Final Single Point Energy	-853.25274937
CPCM Dielectric	-0.0269313	Eh
Nuclear Repulsion	1411.56879977	Eh
Dispersion correction	-0.018767443	Eh

Report data

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