Hydroprene_CONF357_water

Title:	Hydroprene_CONF357_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350596
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_CONF357_water
O	3.591127	-1.058180	-0.821212
O	3.132966	-1.499052	1.322891
C	-4.235225	-0.336735	-0.421106
C	-3.473933	0.886836	-0.951366
C	-2.421839	1.503315	-0.029437
C	-1.533676	2.494037	-0.773372
C	-0.417841	3.120560	0.065466
C	-3.465674	-1.656805	-0.635974
C	-4.702196	-0.164915	1.019587
C	0.631890	2.092692	0.478110
C	0.237216	4.268061	-0.695196
C	-2.201403	-1.771931	0.142639
C	-0.979309	-1.771946	-0.401443
C	0.267931	-1.754759	0.356273
C	0.174434	-1.914901	1.839871
C	1.400803	-1.535117	-0.347321
C	2.758808	-1.377372	0.173564
C	4.971516	-0.813550	-0.516402
C	5.201096	0.582400	0.016567
H	-5.133031	-0.435645	-1.039637
H	-4.201656	1.664302	-1.205134
H	-2.998844	0.610247	-1.899382
H	-1.807190	0.721589	0.418419
H	-2.912700	2.016879	0.803239
H	-1.081704	1.994253	-1.639253
H	-2.163610	3.291688	-1.183276
H	-0.868160	3.533486	0.976281
H	-3.255188	-1.771229	-1.702353
H	-4.129600	-2.480713	-0.352348
H	-5.314466	0.732305	1.128119
H	-5.308888	-1.015152	1.337244
H	-3.871739	-0.077332	1.721656
H	0.210124	1.283989	1.077084
H	1.422950	2.553528	1.072944
H	1.101806	1.642323	-0.400467
H	-0.488316	5.041509	-0.954170
H	1.026634	4.740177	-0.107402
H	0.688087	3.914741	-1.626081
H	-2.306626	-1.822823	1.222024
H	-0.887402	-1.705124	-1.482077
H	-0.353186	-1.062431	2.273794
H	1.137735	-1.996561	2.326232
H	-0.409250	-2.802162	2.088316
H	1.308906	-1.419075	-1.421037
H	5.487448	-0.945656	-1.465932
H	5.349384	-1.570321	0.172687
H	4.737366	0.738651	0.989649
H	6.273088	0.746323	0.130300
H	4.821895	1.336433	-0.673483

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	1.434652
O1	C17	1.335746
O2	C17	1.214806
C3	H20	1.094723
C3	C8	1.543037
C3	C9	1.524198
C3	C4	1.535535
C4	H22	1.095877
C4	H21	1.094729
C4	C5	1.528693
C5	C6	1.524402
C5	H23	1.090625
C5	H24	1.094551
C6	C7	1.530120
C6	H26	1.095940
C6	H25	1.097184
C7	C10	1.526015
C7	C11	1.524620
C7	H27	1.096758
C8	H29	1.095475
C8	H28	1.092960
C8	C12	1.489253
C9	H32	1.090977
C9	H31	1.091734
C9	H30	1.091631
C10	H34	1.091775
C10	H33	1.091172
C10	H35	1.093412
C11	H37	1.091593
C11	H38	1.093008
C11	H36	1.091644
C12	H39	1.085695
C12	C13	1.337737
C13	H40	1.086592
C13	C14	1.459464
C14	C15	1.495142
C14	C16	1.351550
C15	H42	1.082203
C15	H41	1.092418
C15	H43	1.090708
C16	H44	1.083871
C16	C17	1.463005
C18	C19	1.511767
C18	H45	1.088690
C18	H46	1.091023
C19	H48	1.090400
C19	H47	1.089196
C19	H49	1.090196

Solvation input


CPCM Dielectric	-0.02041912Eh
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	-816.41046278	Eh
Nuclear Repulsion	1501.12962495	Eh
Electronic Energy	-2317.54008773	Eh
One Electron Energy	-4087.83715584	Eh
Two Electron Energy	1770.29706812	Eh
Potential Energy	-1628.86782525	Eh
Kinetic Energy	812.45736247	Eh
Virial Ratio	2.00486561
Dispersion correction	-0.023608595	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.96643	11.84829	-1.11814
y	16.45701	-16.14684	0.31017
z	0.50903	-1.18123	-0.67221
μ [Debye]			3.40857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41046278	Eh
Final Single Point Energy	-816.43407137
CPCM Dielectric	-0.02041912	Eh
Nuclear Repulsion	1501.12962495	Eh
Dispersion correction	-0.023608595	Eh

Report data

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