Hydroprene_CONF328_water

Title:	Hydroprene_CONF328_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350606
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_CONF328_water
O	3.973281	-0.662039	0.527231
O	3.438575	-2.260095	-0.942928
C	-4.037757	-0.424049	-0.135106
C	-3.304361	0.605110	-0.999877
C	-2.646072	1.753839	-0.242501
C	-1.805217	2.630326	-1.164742
C	-0.998286	3.734395	-0.474760
C	-3.111528	-1.093804	0.895326
C	-5.253417	0.168234	0.566225
C	-1.890041	4.732741	0.254541
C	0.066772	3.169546	0.460787
C	-1.877047	-1.651599	0.276492
C	-0.639212	-1.243172	0.577133
C	0.586690	-1.727996	-0.049644
C	0.450576	-2.789446	-1.093075
C	1.742108	-1.158488	0.360037
C	3.098533	-1.447774	-0.106672
C	5.370598	-0.810509	0.237400
C	5.990617	-1.971066	0.982120
H	-4.392297	-1.210334	-0.811205
H	-4.010889	1.012935	-1.730573
H	-2.538045	0.089338	-1.588477
H	-2.012583	1.353914	0.553563
H	-3.410481	2.358318	0.253623
H	-1.109603	1.989466	-1.717918
H	-2.457902	3.085450	-1.917730
H	-0.476694	4.280120	-1.268960
H	-3.670534	-1.903812	1.375868
H	-2.847765	-0.385390	1.684759
H	-5.812547	-0.600263	1.103249
H	-4.967589	0.931005	1.292824
H	-5.935339	0.631685	-0.149161
H	-1.307667	5.573565	0.636078
H	-2.395495	4.276665	1.108225
H	-2.659176	5.139148	-0.405667
H	-0.372892	2.665340	1.323813
H	0.705793	2.446478	-0.051154
H	0.711130	3.962353	0.845433
H	-2.029190	-2.413569	-0.482868
H	-0.516334	-0.473362	1.334313
H	-0.151383	-2.418023	-1.924552
H	-0.079036	-3.652025	-0.685970
H	1.398507	-3.129698	-1.488729
H	1.679327	-0.392519	1.124618
H	5.817219	0.128403	0.560503
H	5.528626	-0.897847	-0.838462
H	7.063038	-1.985345	0.785223
H	5.852667	-1.870854	2.058744
H	5.584103	-2.931638	0.668293

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	1.434761
O1	C17	1.335813
O2	C17	1.214421
C3	C4	1.531296
C3	H20	1.095925
C3	C9	1.523317
C3	C8	1.538916
C4	H22	1.095313
C4	C5	1.525300
C4	H21	1.095180
C5	H23	1.093145
C5	H24	1.093552
C5	C6	1.525056
C6	C7	1.531725
C6	H26	1.095503
C6	H25	1.095712
C7	H27	1.095732
C7	C11	1.525992
C7	C10	1.524402
C8	C12	1.489307
C8	H28	1.095227
C8	H29	1.092989
C9	H31	1.091542
C9	H30	1.091608
C9	H32	1.091596
C10	H33	1.091657
C10	H34	1.091909
C10	H35	1.092067
C11	H37	1.092364
C11	H38	1.091647
C11	H36	1.091944
C12	H39	1.086450
C12	C13	1.337697
C13	C14	1.459705
C13	H40	1.086751
C14	C16	1.351728
C14	C15	1.494641
C15	H43	1.082075
C15	H41	1.091633
C15	H42	1.090993
C16	H44	1.084082
C16	C17	1.463350
C18	H46	1.090908
C18	H45	1.088771
C18	C19	1.511927
C19	H48	1.090042
C19	H47	1.090440
C19	H49	1.089238

Solvation input


CPCM Dielectric	-0.02021328Eh
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	-816.41307904	Eh
Nuclear Repulsion	1454.56628011	Eh
Electronic Energy	-2270.97935915	Eh
One Electron Energy	-3994.57793001	Eh
Two Electron Energy	1723.59857086	Eh
Potential Energy	-1628.87621765	Eh
Kinetic Energy	812.46313861	Eh
Virial Ratio	2.00486169
Dispersion correction	-0.021477986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.58722	16.61437	-0.97285
y	14.77758	-14.28599	0.49159
z	1.63083	-1.10795	0.52288
μ [Debye]			3.07284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41307904	Eh
Final Single Point Energy	-816.43455703
CPCM Dielectric	-0.02021328	Eh
Nuclear Repulsion	1454.56628011	Eh
Dispersion correction	-0.021477986	Eh

Report data

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