Hydroprene_CONF479_water

Title:	Hydroprene_CONF479_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350562
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_CONF479_water
O	4.264858	-3.793197	0.106488
O	4.507721	-1.850140	1.186952
C	-2.824501	-0.014161	-0.592086
C	-2.938436	1.336766	0.116852
C	-3.211613	2.517420	-0.807786
C	-3.251570	3.842447	-0.055389
C	-3.398198	5.081329	-0.939991
C	-2.306624	-1.107865	0.359629
C	-4.156226	-0.454981	-1.188415
C	-4.717595	5.091398	-1.704706
C	-3.261358	6.348669	-0.104102
C	-0.885325	-0.915682	0.766740
C	0.098351	-1.764590	0.450003
C	1.506026	-1.594421	0.801185
C	1.884968	-0.361117	1.556514
C	2.348677	-2.575479	0.409653
C	3.793865	-2.656435	0.625782
C	5.672811	-4.057204	0.184554
C	6.445425	-3.353453	-0.907292
H	-2.099795	0.085907	-1.409139
H	-2.014188	1.544703	0.664709
H	-3.728770	1.271837	0.874380
H	-4.152836	2.365279	-1.341497
H	-2.428714	2.560486	-1.573472
H	-4.072159	3.825027	0.672121
H	-2.331329	3.939884	0.531338
H	-2.580891	5.068713	-1.671198
H	-2.416789	-2.085132	-0.117533
H	-2.943890	-1.117722	1.251916
H	-4.909252	-0.586554	-0.407489
H	-4.546160	0.269857	-1.903435
H	-4.055860	-1.405975	-1.714373
H	-5.566539	5.073777	-1.016291
H	-4.816458	4.234727	-2.372322
H	-4.810571	5.990273	-2.317111
H	-4.052000	6.408591	0.648129
H	-2.304847	6.381477	0.421102
H	-3.328314	7.245602	-0.722517
H	-0.657841	-0.020928	1.337187
H	-0.147154	-2.658901	-0.116321
H	2.945804	-0.290220	1.758265
H	1.354113	-0.327130	2.509670
H	1.582693	0.527416	0.999837
H	1.924528	-3.414477	-0.129677
H	5.754779	-5.137158	0.071795
H	6.054691	-3.797594	1.172814
H	6.411398	-2.269368	-0.807077
H	7.490982	-3.658511	-0.854886
H	6.070983	-3.622970	-1.894915

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	1.434617
O1	C17	1.335563
O2	C17	1.214337
C3	C8	1.539528
C3	C4	1.529895
C3	C9	1.524278
C3	H20	1.096717
C4	H22	1.096673
C4	C5	1.524311
C4	H21	1.094358
C5	H24	1.095929
C5	H23	1.092655
C5	C6	1.524268
C6	H25	1.096786
C6	C7	1.529330
C6	H26	1.095713
C7	C11	1.524331
C7	C10	1.525024
C7	H27	1.096729
C8	C12	1.490894
C8	H29	1.096531
C8	H28	1.093101
C9	H32	1.091373
C9	H31	1.090272
C9	H30	1.092797
C10	H35	1.091632
C10	H33	1.093129
C10	H34	1.090583
C11	H38	1.091517
C11	H36	1.092958
C11	H37	1.091709
C12	C13	1.337380
C12	H39	1.085239
C13	C14	1.460765
C13	H40	1.086641
C14	C15	1.495044
C14	C16	1.351234
C15	H43	1.091215
C15	H41	1.082175
C15	H42	1.091544
C16	C17	1.463501
C16	H44	1.083834
C18	H45	1.088914
C18	H46	1.090820
C18	C19	1.511399
C19	H47	1.089239
C19	H48	1.090411
C19	H49	1.090067

Solvation input


CPCM Dielectric	-0.02030149Eh
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	-816.41488093	Eh
Nuclear Repulsion	1358.48725995	Eh
Electronic Energy	-2174.90214087	Eh
One Electron Energy	-3802.25290647	Eh
Two Electron Energy	1627.35076560	Eh
Potential Energy	-1628.87388247	Eh
Kinetic Energy	812.45900155	Eh
Virial Ratio	2.00486902
Dispersion correction	-0.018390483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.62094	25.54854	-1.07240
y	24.60752	-24.81408	-0.20656
z	-7.06268	6.57888	-0.48380
μ [Debye]			3.03610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41488093	Eh
Final Single Point Energy	-816.43327141
CPCM Dielectric	-0.02030149	Eh
Nuclear Repulsion	1358.48725995	Eh
Dispersion correction	-0.018390483	Eh

Report data

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