Hydroprene_CONF826_water

Title:	Hydroprene_CONF826_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350507
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_CONF826_water
O	4.198843	-3.412893	0.403430
O	4.407914	-1.217321	0.779633
C	-3.188431	-0.275418	-0.482857
C	-3.343381	1.216385	-0.174558
C	-3.698328	2.066252	-1.389269
C	-3.991397	3.527465	-1.058847
C	-2.876523	4.292541	-0.342067
C	-2.487934	-1.022550	0.666167
C	-4.535550	-0.932383	-0.762653
C	-1.567435	4.264832	-1.121608
C	-3.315802	5.729358	-0.084161
C	-1.048586	-0.663293	0.812758
C	-0.046145	-1.535169	0.658106
C	1.375238	-1.213252	0.755778
C	1.741450	0.208049	1.039482
C	2.239095	-2.236968	0.576678
C	3.701659	-2.189443	0.604286
C	5.622906	-3.585423	0.370512
C	6.213558	-3.234552	-0.976182
H	-2.562839	-0.380684	-1.377586
H	-2.416588	1.600533	0.260322
H	-4.110433	1.337589	0.600060
H	-4.577147	1.652052	-1.890840
H	-2.884168	2.002975	-2.118220
H	-4.230821	4.055954	-1.988857
H	-4.897345	3.575163	-0.444843
H	-2.699693	3.820736	0.630795
H	-2.576953	-2.100497	0.507144
H	-3.018843	-0.795857	1.598481
H	-5.180014	-0.888936	0.118783
H	-5.065939	-0.447586	-1.582978
H	-4.415420	-1.983188	-1.031680
H	-1.698936	4.677972	-2.125205
H	-1.173505	3.253030	-1.231493
H	-0.799243	4.857093	-0.620747
H	-3.495117	6.259650	-1.022995
H	-4.240433	5.767206	0.495241
H	-2.557729	6.286855	0.469025
H	-0.825081	0.373488	1.043625
H	-0.286031	-2.570979	0.434371
H	2.809451	0.378109	1.078624
H	1.311481	0.520939	1.992629
H	1.318426	0.864470	0.277129
H	1.819890	-3.217674	0.383653
H	5.774023	-4.641977	0.585960
H	6.094082	-3.014484	1.171698
H	5.749133	-3.811851	-1.775694
H	6.115722	-2.175320	-1.210536
H	7.277027	-3.475195	-0.969075

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	C17	1.335801
O1	C18	1.434854
O2	C17	1.214316
C3	C4	1.531187
C3	H20	1.096807
C3	C9	1.524670
C3	C8	1.539207
C4	H22	1.096856
C4	H21	1.093451
C4	C5	1.524396
C5	H23	1.093370
C5	H24	1.094637
C5	C6	1.526503
C6	H26	1.095453
C6	H25	1.096149
C6	C7	1.530379
C7	H27	1.095595
C7	C11	1.524442
C7	C10	1.523865
C8	H28	1.093244
C8	H29	1.096569
C8	C12	1.490730
C9	H30	1.092772
C9	H31	1.090538
C9	H32	1.091328
C10	H33	1.093245
C10	H35	1.091675
C10	H34	1.091329
C11	H37	1.091825
C11	H38	1.091555
C11	H36	1.093057
C12	C13	1.337525
C12	H39	1.085435
C13	C14	1.460651
C13	H40	1.086510
C14	C15	1.494890
C14	C16	1.351414
C15	H42	1.091450
C15	H41	1.082164
C15	H43	1.091339
C16	C17	1.463596
C16	H44	1.083871
C18	C19	1.511809
C18	H46	1.090815
C18	H45	1.088834
C19	H48	1.089250
C19	H49	1.090379
C19	H47	1.090039

Solvation input


CPCM Dielectric	-0.02043087Eh
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	-816.41382303	Eh
Nuclear Repulsion	1388.23550195	Eh
Electronic Energy	-2204.64932498	Eh
One Electron Energy	-3861.69483714	Eh
Two Electron Energy	1657.04551215	Eh
Potential Energy	-1628.86840977	Eh
Kinetic Energy	812.45458674	Eh
Virial Ratio	2.00487318
Dispersion correction	-0.019298998	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.89975	22.76118	-1.13857
y	20.26724	-20.67025	-0.40301
z	-7.26936	7.10278	-0.16658
μ [Debye]			3.09901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41382303	Eh
Final Single Point Energy	-816.43312203
CPCM Dielectric	-0.02043087	Eh
Nuclear Repulsion	1388.23550195	Eh
Dispersion correction	-0.019298998	Eh

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