Hydroprene_CONF180_water

Title:	Hydroprene_CONF180_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350666
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_CONF180_water
O	4.136266	-0.982206	0.800752
O	3.607544	-2.485946	-0.767660
C	-3.896816	-0.502040	-0.243413
C	-3.195497	0.622151	-1.011759
C	-2.695698	1.787814	-0.166094
C	-1.981118	2.839503	-1.006172
C	-1.406597	4.013008	-0.211410
C	-2.982975	-1.162622	0.801038
C	-5.192164	-0.038177	0.412612
C	-0.534725	4.885479	-1.106814
C	-2.497943	4.853274	0.443626
C	-1.729740	-1.703702	0.206468
C	-0.497212	-1.330835	0.568204
C	0.740229	-1.842267	-0.014695
C	0.617703	-2.854383	-1.108133
C	1.895719	-1.349796	0.484079
C	3.260946	-1.691527	0.082931
C	5.538805	-1.183698	0.573151
C	6.068358	-2.405157	1.289711
H	-4.156242	-1.272761	-0.978334
H	-3.887058	1.004065	-1.770291
H	-2.350926	0.201050	-1.567561
H	-2.004678	1.426349	0.602677
H	-3.534830	2.241245	0.368175
H	-1.165314	2.352173	-1.551997
H	-2.664850	3.227859	-1.770866
H	-0.770785	3.601351	0.581878
H	-3.538213	-1.987966	1.260352
H	-2.749479	-0.458991	1.604221
H	-5.854758	0.436233	-0.313581
H	-5.732992	-0.879285	0.850063
H	-5.009835	0.681377	1.212949
H	-1.120198	5.317647	-1.922262
H	0.279269	4.311840	-1.554142
H	-0.088466	5.711196	-0.549417
H	-3.176688	5.264000	-0.308573
H	-3.097994	4.279264	1.150698
H	-2.070651	5.694400	0.992824
H	-1.863776	-2.439883	-0.581318
H	-0.386610	-0.588604	1.354227
H	0.039280	-2.441357	-1.936352
H	0.070598	-3.728835	-0.751795
H	1.572232	-3.186744	-1.495079
H	1.826253	-0.613706	1.276716
H	6.010085	-0.282790	0.962600
H	5.747924	-1.228462	-0.496705
H	5.875887	-2.351111	2.361208
H	5.641110	-3.330796	0.906522
H	7.148506	-2.456421	1.149238

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	1.435102
O1	C17	1.335885
O2	C17	1.214387
C3	C4	1.531669
C3	H20	1.096094
C3	C9	1.524291
C3	C8	1.536994
C4	H22	1.095236
C4	C5	1.524375
C4	H21	1.095210
C5	H24	1.093245
C5	H23	1.095068
C5	C6	1.523944
C6	H25	1.095879
C6	H26	1.096844
C6	C7	1.529325
C7	C11	1.525174
C7	C10	1.524177
C7	H27	1.096825
C8	C12	1.488919
C8	H28	1.095651
C8	H29	1.093032
C9	H32	1.091577
C9	H31	1.091477
C9	H30	1.091536
C10	H35	1.091626
C10	H33	1.092933
C10	H34	1.091673
C11	H38	1.091645
C11	H37	1.090642
C11	H36	1.093249
C12	H39	1.086524
C12	C13	1.337538
C13	H40	1.086725
C13	C14	1.460340
C14	C15	1.494991
C14	C16	1.351466
C15	H41	1.091380
C15	H42	1.091314
C15	H43	1.082274
C16	C17	1.463402
C16	H44	1.083941
C18	H45	1.088766
C18	H46	1.091021
C18	C19	1.511902
C19	H47	1.089987
C19	H49	1.090450
C19	H48	1.089120

Solvation input


CPCM Dielectric	-0.02023173Eh
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	-816.41496415	Eh
Nuclear Repulsion	1418.16828860	Eh
Electronic Energy	-2234.58325275	Eh
One Electron Energy	-3921.73438029	Eh
Two Electron Energy	1687.15112754	Eh
Potential Energy	-1628.87478283	Eh
Kinetic Energy	812.45981868	Eh
Virial Ratio	2.00486811
Dispersion correction	-0.019808964	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.67928	18.70343	-0.97586
y	17.47214	-17.04509	0.42704
z	-0.80703	1.38995	0.58292
μ [Debye]			3.08644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41496415	Eh
Final Single Point Energy	-816.43477312
CPCM Dielectric	-0.02023173	Eh
Nuclear Repulsion	1418.1682886	Eh
Dispersion correction	-0.019808964	Eh

Report data

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