Hydroprene_CONF438_water

Title:	Hydroprene_CONF438_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350577
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H30O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Hydroprene_CONF438_water
O	4.133218	-3.206277	1.330657
O	4.297696	-1.745160	-0.355479
C	-3.182162	0.052437	0.618655
C	-3.207278	1.164720	-0.431217
C	-4.072824	2.357406	-0.041656
C	-4.252119	3.376850	-1.163344
C	-2.975339	4.057742	-1.661275
C	-2.577276	-1.248024	0.059042
C	-2.469247	0.483117	1.895443
C	-3.303996	4.994421	-2.818128
C	-2.261535	4.814793	-0.547484
C	-1.155402	-1.110755	-0.366619
C	-0.134391	-1.733678	0.231919
C	1.271265	-1.602170	-0.142118
C	1.595032	-0.702916	-1.291885
C	2.158667	-2.310687	0.590679
C	3.613666	-2.357802	0.439256
C	5.555604	-3.392745	1.362595
C	6.262154	-2.299035	2.130792
H	-4.221238	-0.184630	0.874622
H	-3.583244	0.753847	-1.375368
H	-2.183607	1.498099	-0.631781
H	-3.663956	2.847437	0.846046
H	-5.062375	1.991324	0.251015
H	-4.738937	2.881523	-2.010781
H	-4.948003	4.154676	-0.828714
H	-2.293447	3.288403	-2.040146
H	-3.175965	-1.561265	-0.802818
H	-2.663259	-2.036375	0.811382
H	-2.974270	1.321571	2.376274
H	-2.431568	-0.330882	2.622251
H	-1.441063	0.791796	1.694198
H	-3.788692	4.461737	-3.638745
H	-2.405402	5.468164	-3.217798
H	-3.980490	5.790921	-2.497800
H	-2.920862	5.562817	-0.099038
H	-1.921275	4.154168	0.251471
H	-1.382395	5.338614	-0.927613
H	-0.965968	-0.451026	-1.207613
H	-0.346147	-2.390592	1.071147
H	1.237768	0.308234	-1.088998
H	1.075146	-1.041942	-2.189626
H	2.653139	-0.650508	-1.513805
H	1.766679	-2.925640	1.392656
H	5.949509	-3.485881	0.349640
H	5.692917	-4.352321	1.858120
H	6.175353	-1.327544	1.646151
H	5.877205	-2.215664	3.147129
H	7.322908	-2.542354	2.197418

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	1.434912
O1	C17	1.335829
O2	C17	1.214426
C3	H20	1.096083
C3	C9	1.524441
C3	C4	1.529717
C3	C8	1.539562
C4	H22	1.095112
C4	H21	1.096170
C4	C5	1.524279
C5	H23	1.093306
C5	H24	1.094935
C5	C6	1.526302
C6	H25	1.095669
C6	C7	1.530267
C6	H26	1.096013
C7	C11	1.524196
C7	C10	1.524366
C7	H27	1.095629
C8	H28	1.095149
C8	H29	1.093117
C8	C12	1.490556
C9	H31	1.091908
C9	H30	1.090528
C9	H32	1.092220
C10	H34	1.091623
C10	H35	1.093008
C10	H33	1.091831
C11	H36	1.093323
C11	H38	1.091684
C11	H37	1.091115
C12	C13	1.337439
C12	H39	1.085541
C13	C14	1.460502
C13	H40	1.086591
C14	C15	1.495141
C14	C16	1.351470
C15	H41	1.091433
C15	H43	1.082398
C15	H42	1.091402
C16	C17	1.463616
C16	H44	1.083969
C18	H46	1.088662
C18	C19	1.511801
C18	H45	1.090831
C19	H48	1.089990
C19	H49	1.090340
C19	H47	1.089131

Solvation input


CPCM Dielectric	-0.02027603Eh
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	-816.41396986	Eh
Nuclear Repulsion	1393.52837544	Eh
Electronic Energy	-2209.94234530	Eh
One Electron Energy	-3872.35586688	Eh
Two Electron Energy	1662.41352158	Eh
Potential Energy	-1628.87224837	Eh
Kinetic Energy	812.45827851	Eh
Virial Ratio	2.00486879
Dispersion correction	-0.019780479	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.94672	20.77728	-1.16944
y	23.41943	-23.59573	-0.17629
z	-2.42297	2.85919	0.43622
μ [Debye]			3.20404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41396986	Eh
Final Single Point Energy	-816.43375033
CPCM Dielectric	-0.02027603	Eh
Nuclear Repulsion	1393.52837544	Eh
Dispersion correction	-0.019780479	Eh

Report data

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