Hydroprene_CONF660_water

Title:	Hydroprene_CONF660_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350533
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_CONF660_water
O	4.492772	-1.447783	0.550323
O	3.617637	-3.481362	0.231131
C	-3.052479	0.111634	-0.801357
C	-4.166726	1.150325	-0.653427
C	-3.826361	2.408663	0.141934
C	-2.624921	3.176161	-0.395736
C	-2.328251	4.486780	0.336096
C	-2.517170	-0.332623	0.570526
C	-3.553821	-1.069398	-1.624742
C	-0.987472	5.054704	-0.115746
C	-3.430743	5.521152	0.136863
C	-1.443581	-1.363577	0.465679
C	-0.139859	-1.081824	0.567106
C	0.948287	-2.044975	0.423554
C	0.576431	-3.470678	0.170138
C	2.204185	-1.556445	0.527710
C	3.465229	-2.290389	0.413285
C	5.828227	-1.957756	0.427898
C	6.254183	-2.100793	-1.015692
H	-2.216507	0.566593	-1.344209
H	-5.034387	0.665208	-0.192328
H	-4.487452	1.447781	-1.657521
H	-3.651972	2.158032	1.193181
H	-4.710320	3.051964	0.136081
H	-1.735814	2.539830	-0.335900
H	-2.772361	3.388375	-1.462007
H	-2.257411	4.265091	1.407925
H	-3.350989	-0.730813	1.158903
H	-2.130900	0.536121	1.108100
H	-4.344394	-1.610280	-1.098521
H	-3.964723	-0.730894	-2.577536
H	-2.759831	-1.782454	-1.851624
H	-0.742258	5.975988	0.416125
H	-1.001271	5.286816	-1.183763
H	-0.173645	4.347861	0.056660
H	-4.397148	5.178729	0.508314
H	-3.197063	6.451018	0.658895
H	-3.550492	5.760906	-0.922974
H	-1.762631	-2.381674	0.267334
H	0.154633	-0.054479	0.765014
H	-0.043663	-3.846042	0.986128
H	1.430402	-4.127161	0.065449
H	-0.024707	-3.546572	-0.737509
H	2.314290	-0.493471	0.709074
H	5.927385	-2.900373	0.967823
H	6.448816	-1.220597	0.934675
H	5.677217	-2.857560	-1.545882
H	6.162881	-1.155850	-1.551417
H	7.301986	-2.400820	-1.047929

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	C17	1.335893
O1	C18	1.434748
O2	C17	1.214424
C3	C4	1.530460
C3	H20	1.095685
C3	C9	1.524514
C3	C8	1.538175
C4	H22	1.095240
C4	H21	1.095804
C4	C5	1.527044
C5	H23	1.094691
C5	H24	1.093277
C5	C6	1.523680
C6	H25	1.094993
C6	H26	1.097136
C6	C7	1.530135
C7	H27	1.096805
C7	C11	1.524830
C7	C10	1.524594
C8	H29	1.092203
C8	H28	1.095444
C8	C12	1.492130
C9	H31	1.091440
C9	H30	1.092917
C9	H32	1.091029
C10	H33	1.091687
C10	H34	1.093036
C10	H35	1.091634
C11	H38	1.093195
C11	H37	1.091684
C11	H36	1.090490
C12	C13	1.337671
C12	H39	1.085198
C13	H40	1.086890
C13	C14	1.460250
C14	C16	1.351588
C14	C15	1.495034
C15	H43	1.091306
C15	H42	1.082218
C15	H41	1.091446
C16	H44	1.083942
C16	C17	1.463557
C18	H45	1.090815
C18	C19	1.511903
C18	H46	1.088741
C19	H47	1.089352
C19	H49	1.090388
C19	H48	1.090071

Solvation input


CPCM Dielectric	-0.02028234Eh
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	-816.41373366	Eh
Nuclear Repulsion	1394.18521993	Eh
Electronic Energy	-2210.59895359	Eh
One Electron Energy	-3873.60153673	Eh
Two Electron Energy	1663.00258314	Eh
Potential Energy	-1628.86795437	Eh
Kinetic Energy	812.45422071	Eh
Virial Ratio	2.00487352
Dispersion correction	-0.019487829	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.46794	20.64702	-0.82092
y	20.48479	-19.52051	0.96428
z	-5.89999	5.90510	0.00511
μ [Debye]			3.21894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41373366	Eh
Final Single Point Energy	-816.43322149
CPCM Dielectric	-0.02028234	Eh
Nuclear Repulsion	1394.18521993	Eh
Dispersion correction	-0.019487829	Eh

Report data

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