Hydroprene_CONF124_water

Title:	Hydroprene_CONF124_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350688
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_CONF124_water
O	4.014513	-0.730901	0.731642
O	3.506499	-2.316384	-0.761425
C	-4.034482	-0.533967	-0.091698
C	-3.358251	0.532972	-0.958109
C	-2.778023	1.724375	-0.204500
C	-2.075125	2.704508	-1.136311
C	-1.492913	3.940355	-0.447964
C	-3.079870	-1.147864	0.945326
C	-5.286449	-0.009086	0.601062
C	-0.395302	3.580022	0.547862
C	-0.963546	4.925328	-1.484016
C	-1.833624	-1.688617	0.335223
C	-0.602851	-1.268084	0.647671
C	0.635723	-1.760169	0.051748
C	0.520765	-2.821002	-0.994975
C	1.783878	-1.201149	0.494401
C	3.150483	-1.503297	0.067269
C	5.417964	-0.889507	0.478748
C	6.009258	-2.060655	1.230334
H	-4.341154	-1.341161	-0.766712
H	-4.085671	0.892502	-1.693662
H	-2.557540	0.063476	-1.539722
H	-2.073287	1.371206	0.552954
H	-3.569519	2.250401	0.338873
H	-1.270422	2.184392	-1.670599
H	-2.784431	3.030777	-1.904993
H	-2.303886	4.431944	0.102982
H	-3.609929	-1.963270	1.449753
H	-2.832736	-0.413749	1.716554
H	-5.806803	-0.808208	1.132214
H	-5.050110	0.766727	1.331454
H	-5.986868	0.417539	-0.119290
H	0.420765	3.047155	0.052400
H	-0.759202	2.944469	1.356111
H	0.028718	4.474424	1.008171
H	-0.150070	4.482775	-2.064502
H	-1.742992	5.226544	-2.186367
H	-0.575856	5.831005	-1.014019
H	-1.970311	-2.459492	-0.418219
H	-0.495516	-0.491549	1.400253
H	0.000544	-3.691728	-0.592605
H	1.476430	-3.147261	-1.384227
H	-0.080823	-2.457131	-1.829898
H	1.706099	-0.435200	1.257463
H	5.863208	0.043103	0.821238
H	5.604349	-0.969613	-0.593178
H	5.837279	-1.971534	2.303016
H	5.609819	-3.016152	0.893045
H	7.087398	-2.076655	1.067913

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	1.434847
O1	C17	1.335865
O2	C17	1.214328
C3	C4	1.531769
C3	H20	1.096017
C3	C9	1.524086
C3	C8	1.537391
C4	H22	1.095371
C4	C5	1.524478
C4	H21	1.095189
C5	C6	1.524138
C5	H24	1.094725
C5	H23	1.093214
C6	C7	1.529742
C6	H26	1.095645
C6	H25	1.097056
C7	H27	1.096758
C7	C11	1.524403
C7	C10	1.525208
C8	C12	1.489217
C8	H28	1.095580
C8	H29	1.093066
C9	H31	1.091428
C9	H30	1.091552
C9	H32	1.091560
C10	H34	1.090696
C10	H35	1.091619
C10	H33	1.093341
C11	H37	1.091588
C11	H38	1.091536
C11	H36	1.092959
C12	H39	1.086557
C12	C13	1.337637
C13	C14	1.459910
C13	H40	1.086695
C14	C16	1.351556
C14	C15	1.494728
C15	H43	1.091516
C15	H41	1.091190
C15	H42	1.082247
C16	H44	1.083970
C16	C17	1.463333
C18	H46	1.090954
C18	H45	1.088716
C18	C19	1.511985
C19	H47	1.090030
C19	H49	1.090423
C19	H48	1.089169

Solvation input


CPCM Dielectric	-0.02024153Eh
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	-816.41493975	Eh
Nuclear Repulsion	1435.83743662	Eh
Electronic Energy	-2252.25237637	Eh
One Electron Energy	-3957.11152150	Eh
Two Electron Energy	1704.85914513	Eh
Potential Energy	-1628.87462032	Eh
Kinetic Energy	812.45968057	Eh
Virial Ratio	2.00486825
Dispersion correction	-0.020393158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.27804	16.23003	-1.04801
y	15.38921	-14.92450	0.46472
z	-0.88056	1.46525	0.58470
μ [Debye]			3.27109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41493975	Eh
Final Single Point Energy	-816.4353329
CPCM Dielectric	-0.02024153	Eh
Nuclear Repulsion	1435.83743662	Eh
Dispersion correction	-0.020393158	Eh

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