Hydroprene_CONF95_water

Title:	Hydroprene_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350497
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_CONF95_water
O	3.907867	-1.028621	1.305015
O	3.587927	-1.044766	-0.908809
C	-4.170717	-0.221261	0.056173
C	-3.988045	1.123665	0.766888
C	-2.616200	1.787089	0.679691
C	-2.164528	2.108548	-0.739524
C	-0.721421	2.601489	-0.850865
C	-3.169338	-1.295105	0.520300
C	-5.598253	-0.712323	0.274849
C	-0.341185	2.795707	-2.313991
C	-0.482119	3.884836	-0.063648
C	-1.843058	-1.238304	-0.159172
C	-0.660974	-1.215537	0.465727
C	0.640044	-1.162932	-0.193561
C	0.654672	-1.143823	-1.688336
C	1.725531	-1.123597	0.611887
C	3.132908	-1.066830	0.217137
C	5.332498	-0.986243	1.139125
C	5.921487	-2.355819	0.888653
H	-4.033808	-0.076432	-1.021386
H	-4.238056	0.982920	1.824448
H	-4.738814	1.817945	0.373696
H	-1.865671	1.161053	1.169526
H	-2.658460	2.709328	1.265942
H	-2.266107	1.219368	-1.369224
H	-2.836645	2.859196	-1.173693
H	-0.072012	1.821508	-0.433046
H	-3.601628	-2.276648	0.291574
H	-3.049078	-1.258486	1.607336
H	-5.785613	-0.921780	1.330767
H	-6.327280	0.033617	-0.046560
H	-5.795420	-1.628603	-0.284105
H	-0.485830	1.879443	-2.890438
H	0.704234	3.090817	-2.421919
H	-0.952183	3.574879	-2.777037
H	-0.653238	3.753075	1.005369
H	0.544815	4.234934	-0.184936
H	-1.144221	4.683528	-0.408517
H	-1.879491	-1.235615	-1.244945
H	-0.646147	-1.216022	1.552117
H	0.108513	-0.272417	-2.056033
H	0.139371	-2.022065	-2.080575
H	1.651519	-1.118967	-2.108877
H	1.555131	-1.137914	1.682183
H	5.704225	-0.580289	2.078511
H	5.602991	-0.286387	0.347225
H	7.008117	-2.272478	0.853039
H	5.668517	-3.049302	1.690724
H	5.591435	-2.783692	-0.057135

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	1.434883
O1	C17	1.336226
O2	C17	1.214612
C3	C9	1.525392
C3	H20	1.095834
C3	C8	1.539907
C3	C4	1.532094
C4	H21	1.095786
C4	H22	1.095572
C4	C5	1.526333
C5	H24	1.093618
C5	H23	1.093231
C5	C6	1.523652
C6	C7	1.529034
C6	H26	1.097140
C6	H25	1.094295
C7	H27	1.097577
C7	C10	1.524151
C7	C11	1.524453
C8	H29	1.094281
C8	H28	1.096639
C8	C12	1.491284
C9	H30	1.092675
C9	H32	1.091271
C9	H31	1.091426
C10	H33	1.092132
C10	H34	1.091622
C10	H35	1.093087
C11	H36	1.090615
C11	H37	1.091729
C11	H38	1.093262
C12	H39	1.086387
C12	C13	1.337288
C13	C14	1.459478
C13	H40	1.086491
C14	C16	1.352248
C14	C15	1.494969
C15	H43	1.082209
C15	H42	1.091190
C15	H41	1.092172
C16	H44	1.083870
C16	C17	1.462792
C18	H46	1.090904
C18	H45	1.088773
C18	C19	1.511748
C19	H48	1.090060
C19	H47	1.090403
C19	H49	1.089277

Solvation input


CPCM Dielectric	-0.02051529Eh
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	-816.41248875	Eh
Nuclear Repulsion	1476.84355839	Eh
Electronic Energy	-2293.25604714	Eh
One Electron Energy	-4039.08390244	Eh
Two Electron Energy	1745.82785530	Eh
Potential Energy	-1628.86723739	Eh
Kinetic Energy	812.45474864	Eh
Virial Ratio	2.00487134
Dispersion correction	-0.022808622	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.55985	16.48414	-1.07572
y	10.93357	-11.02303	-0.08946
z	-3.06967	3.72206	0.65239
μ [Debye]			3.20588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41248875	Eh
Final Single Point Energy	-816.43529737
CPCM Dielectric	-0.02051529	Eh
Nuclear Repulsion	1476.84355839	Eh
Dispersion correction	-0.022808622	Eh

Report data

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