Hydroprene_CONF227_water

Title:	Hydroprene_CONF227_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350643
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_CONF227_water
O	3.990981	-0.997087	1.164779
O	3.633312	-1.729661	-0.918466
C	-3.827433	-0.304512	0.029079
C	-3.077784	1.005276	0.276915
C	-3.482992	2.142398	-0.651965
C	-2.732358	3.445967	-0.388846
C	-1.204097	3.358168	-0.439447
C	-3.081531	-1.493238	0.663614
C	-5.258357	-0.245759	0.549166
C	-0.700721	2.765165	-1.750320
C	-0.593452	4.736061	-0.209677
C	-1.777792	-1.751892	-0.009267
C	-0.581780	-1.546779	0.553259
C	0.705938	-1.704524	-0.117219
C	0.691343	-2.179448	-1.534792
C	1.802714	-1.378223	0.602452
C	3.199986	-1.403957	0.168380
C	5.409979	-0.960067	0.953728
C	6.052342	-2.315335	1.141757
H	-3.863116	-0.478264	-1.053800
H	-2.005767	0.827121	0.161835
H	-3.220743	1.307972	1.321595
H	-4.555131	2.339767	-0.561565
H	-3.326326	1.826288	-1.688293
H	-3.061908	4.194513	-1.118414
H	-3.025040	3.833840	0.592845
H	-0.866367	2.708670	0.375576
H	-3.710198	-2.385380	0.577130
H	-2.933692	-1.305593	1.731397
H	-5.801927	-1.165346	0.325170
H	-5.273707	-0.108202	1.633026
H	-5.817705	0.578801	0.104936
H	-1.044994	3.352323	-2.605809
H	-1.038749	1.738042	-1.899121
H	0.390552	2.751351	-1.779605
H	-0.874085	5.428175	-1.007657
H	-0.927900	5.170277	0.734655
H	0.496913	4.690875	-0.182714
H	-1.841627	-2.085394	-1.041238
H	-0.544676	-1.203984	1.583509
H	0.168243	-1.456590	-2.164287
H	0.139084	-3.117067	-1.612195
H	1.679788	-2.333279	-1.948465
H	1.649952	-1.044206	1.622413
H	5.778390	-0.259178	1.700970
H	5.637771	-0.544644	-0.028788
H	5.836802	-2.722394	2.129738
H	5.729783	-3.035936	0.391038
H	7.134231	-2.209202	1.056091

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	1.435085
O1	C17	1.335675
O2	C17	1.214532
C3	C4	1.529360
C3	H20	1.097310
C3	C9	1.523642
C3	C8	1.540154
C4	H22	1.097004
C4	C5	1.523174
C4	H21	1.092796
C5	H23	1.093896
C5	H24	1.094735
C5	C6	1.527081
C6	C7	1.531617
C6	H26	1.095365
C6	H25	1.095990
C7	H27	1.095523
C7	C11	1.524556
C7	C10	1.524279
C8	H28	1.094815
C8	H29	1.094179
C8	C12	1.489767
C9	H30	1.091459
C9	H31	1.092662
C9	H32	1.090921
C10	H35	1.091753
C10	H33	1.093225
C10	H34	1.091506
C11	H36	1.092954
C11	H38	1.091634
C11	H37	1.091862
C12	H39	1.086399
C12	C13	1.337517
C13	C14	1.460357
C13	H40	1.086416
C14	C16	1.351783
C14	C15	1.495085
C15	H41	1.091980
C15	H42	1.090922
C15	H43	1.082503
C16	H44	1.084078
C16	C17	1.463369
C18	H45	1.088734
C18	H46	1.090781
C18	C19	1.511534
C19	H47	1.090074
C19	H49	1.090453
C19	H48	1.089444

Solvation input


CPCM Dielectric	-0.02010386Eh
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	-816.41401317	Eh
Nuclear Repulsion	1438.20787264	Eh
Electronic Energy	-2254.62188582	Eh
One Electron Energy	-3961.83921829	Eh
Two Electron Energy	1707.21733247	Eh
Potential Energy	-1628.86988762	Eh
Kinetic Energy	812.45587445	Eh
Virial Ratio	2.00487182
Dispersion correction	-0.020425670	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.92290	16.91551	-1.00739
y	14.53533	-14.36963	0.16571
z	-2.40953	3.06727	0.65774
μ [Debye]			3.08692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41401317	Eh
Final Single Point Energy	-816.43443884
CPCM Dielectric	-0.02010386	Eh
Nuclear Repulsion	1438.20787264	Eh
Dispersion correction	-0.020425670	Eh

Report data

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