Hydroprene_CONF8_water

Title:	Hydroprene_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350511
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_CONF8_water
O	3.877601	-1.138257	1.263873
O	3.499084	-1.234692	-0.938283
C	-4.181477	-0.409195	0.117159
C	-3.691978	1.018772	0.384902
C	-2.604094	1.530772	-0.552795
C	-2.142752	2.939812	-0.202534
C	-0.983756	3.458545	-1.057279
C	-3.213073	-1.489545	0.631714
C	-5.548131	-0.623639	0.759310
C	-0.741916	4.937964	-0.782456
C	0.297252	2.662756	-0.824144
C	-1.898134	-1.534741	-0.065718
C	-0.707881	-1.479720	0.543231
C	0.581486	-1.468163	-0.141405
C	0.568139	-1.580240	-1.632531
C	1.680673	-1.325597	0.633606
C	3.074960	-1.238385	0.200018
C	5.294496	-1.046980	1.053308
C	5.930642	-2.402178	0.844356
H	-4.291109	-0.541091	-0.966425
H	-3.343967	1.083545	1.422823
H	-4.548621	1.698006	0.316703
H	-2.977783	1.516017	-1.582505
H	-1.750089	0.854226	-0.532381
H	-2.992074	3.626545	-0.294602
H	-1.841423	2.972639	0.852190
H	-1.265386	3.351462	-2.112115
H	-3.699551	-2.462032	0.489601
H	-3.067543	-1.367663	1.709462
H	-5.498552	-0.485768	1.842183
H	-6.282444	0.083963	0.371193
H	-5.926765	-1.629987	0.571860
H	-0.464032	5.102203	0.262158
H	-1.635050	5.533213	-0.982840
H	0.064676	5.334821	-1.402382
H	0.597016	2.707404	0.226745
H	0.191684	1.609240	-1.090734
H	1.122258	3.061556	-1.417887
H	-1.946613	-1.616026	-1.148062
H	-0.677921	-1.392341	1.625752
H	1.555522	-1.658538	-2.068765
H	0.073486	-0.708088	-2.066401
H	-0.009720	-2.452454	-1.941066
H	1.531650	-1.257914	1.705151
H	5.676367	-0.584880	1.962271
H	5.513970	-0.373604	0.223597
H	5.592685	-2.882496	-0.073315
H	7.011884	-2.278623	0.774278
H	5.727162	-3.069714	1.681857

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	1.435361
O1	C17	1.336430
O2	C17	1.214753
C3	C4	1.533097
C3	H20	1.097073
C3	C8	1.539393
C3	C9	1.525152
C4	C5	1.524766
C4	H22	1.095375
C4	H21	1.096625
C5	C6	1.523454
C5	H23	1.095520
C5	H24	1.089704
C6	H25	1.096096
C6	H26	1.097415
C6	C7	1.530668
C7	H27	1.097024
C7	C10	1.524039
C7	C11	1.525980
C8	H28	1.096626
C8	H29	1.094338
C8	C12	1.489134
C9	H30	1.092740
C9	H32	1.091438
C9	H31	1.091124
C10	H34	1.091862
C10	H35	1.091968
C10	H33	1.093349
C11	H37	1.091838
C11	H38	1.091882
C11	H36	1.093718
C12	C13	1.338114
C12	H39	1.086474
C13	C14	1.459907
C13	H40	1.086455
C14	C16	1.352472
C14	C15	1.495392
C15	H41	1.082292
C15	H43	1.090813
C15	H42	1.092508
C16	H44	1.083973
C16	C17	1.462751
C18	H46	1.090882
C18	H45	1.088841
C18	C19	1.511590
C19	H49	1.090145
C19	H48	1.090532
C19	H47	1.089514

Solvation input


CPCM Dielectric	-0.02063791Eh
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	-816.41319453	Eh
Nuclear Repulsion	1452.09873972	Eh
Electronic Energy	-2268.51193425	Eh
One Electron Energy	-3989.72616679	Eh
Two Electron Energy	1721.21423254	Eh
Potential Energy	-1628.85789322	Eh
Kinetic Energy	812.44469869	Eh
Virial Ratio	2.00488464
Dispersion correction	-0.021283823	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.45027	15.34507	-1.10520
y	12.95644	-13.02136	-0.06492
z	-1.79531	2.36108	0.56578
μ [Debye]			3.16020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41319453	Eh
Final Single Point Energy	-816.43447836
CPCM Dielectric	-0.02063791	Eh
Nuclear Repulsion	1452.09873972	Eh
Dispersion correction	-0.021283823	Eh

Report data

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