Hydroprene_CONF27_water

Title:	Hydroprene_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350630
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_CONF27_water
O	3.512110	-0.543647	1.182990
O	3.242097	-1.031289	-0.983495
C	-4.212624	-0.326823	0.161144
C	-3.405527	0.903004	0.599441
C	-2.478838	1.476667	-0.471702
C	-1.400321	2.372414	0.121832
C	-0.497106	3.070646	-0.894917
C	-3.453613	-1.634622	0.463212
C	-5.573284	-0.370138	0.845490
C	0.463956	4.017625	-0.185133
C	0.279436	2.079933	-1.756151
C	-2.125379	-1.713671	-0.204857
C	-0.955838	-1.581223	0.431100
C	0.346993	-1.510897	-0.223315
C	0.398891	-1.790905	-1.691137
C	1.393642	-1.148508	0.552174
C	2.777157	-0.923828	0.133912
C	4.910387	-0.285261	0.993362
C	5.731855	-1.552962	1.032054
H	-4.379223	-0.269625	-0.921127
H	-2.820686	0.642013	1.489870
H	-4.089232	1.693727	0.923520
H	-3.074380	2.039923	-1.198363
H	-2.013097	0.666015	-1.035339
H	-1.875661	3.133358	0.751572
H	-0.775594	1.772701	0.796756
H	-1.134991	3.668098	-1.557622
H	-4.071053	-2.477320	0.136152
H	-3.332827	-1.724188	1.547060
H	-6.167247	0.510962	0.597317
H	-6.146156	-1.250430	0.547738
H	-5.466110	-0.398635	1.932592
H	-0.070105	4.758956	0.412707
H	1.092929	4.557945	-0.895177
H	1.127023	3.468759	0.488635
H	0.930672	2.599928	-2.461654
H	0.913478	1.435625	-1.139756
H	-0.377835	1.434846	-2.340694
H	-2.143059	-1.832328	-1.284279
H	-0.961652	-1.442705	1.508707
H	-0.128533	-2.718149	-1.917899
H	1.406916	-1.871102	-2.077774
H	-0.111350	-0.997235	-2.242067
H	1.201030	-0.975290	1.604611
H	5.182752	0.369614	1.820019
H	5.074887	0.266980	0.067012
H	5.582358	-2.094193	1.966560
H	5.501987	-2.222032	0.203280
H	6.789002	-1.293523	0.964847

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	1.336136
O1	C18	1.434538
O2	C17	1.215037
C3	C8	1.541973
C3	H20	1.096511
C3	C9	1.523680
C3	C4	1.534922
C4	H21	1.096822
C4	H22	1.094405
C4	C5	1.528133
C5	C6	1.522447
C5	H24	1.091677
C5	H23	1.095429
C6	H25	1.096155
C6	H26	1.097935
C6	C7	1.528759
C7	H27	1.096825
C7	C10	1.524534
C7	C11	1.525206
C8	H29	1.094229
C8	H28	1.094687
C8	C12	1.488882
C9	H30	1.091201
C9	H32	1.092744
C9	H31	1.091674
C10	H34	1.091657
C10	H33	1.091882
C10	H35	1.093103
C11	H38	1.090795
C11	H37	1.094114
C11	H36	1.091896
C12	H39	1.086068
C12	C13	1.337838
C13	H40	1.086489
C13	C14	1.459648
C14	C15	1.495192
C14	C16	1.352103
C15	H42	1.082605
C15	H41	1.090586
C15	H43	1.092603
C16	C17	1.462716
C16	H44	1.083848
C18	H46	1.090942
C18	H45	1.089223
C18	C19	1.511083
C19	H48	1.089661
C19	H47	1.090221
C19	H49	1.090589

Solvation input


CPCM Dielectric	-0.02046567Eh
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	-816.41244912	Eh
Nuclear Repulsion	1494.92422037	Eh
Electronic Energy	-2311.33666949	Eh
One Electron Energy	-4075.43625760	Eh
Two Electron Energy	1764.09958810	Eh
Potential Energy	-1628.86528703	Eh
Kinetic Energy	812.45283791	Eh
Virial Ratio	2.00487365
Dispersion correction	-0.023328251	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.34130	12.21763	-1.12367
y	10.79155	-10.69678	0.09477
z	-1.30752	1.87699	0.56947
μ [Debye]			3.21104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41244912	Eh
Final Single Point Energy	-816.43577737
CPCM Dielectric	-0.02046567	Eh
Nuclear Repulsion	1494.92422037	Eh
Dispersion correction	-0.023328251	Eh

Report data

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