Hydroprene_CONF47_water

Title:	Hydroprene_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350566
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_CONF47_water
O	3.840169	-1.257217	1.137804
O	3.465253	-1.942883	-0.958337
C	-4.076060	-0.300960	-0.252320
C	-3.305483	0.984764	-0.572693
C	-2.810752	1.774580	0.633540
C	-2.183747	3.117710	0.263264
C	-0.953184	3.062653	-0.645307
C	-3.239741	-1.312404	0.547635
C	-5.393889	-0.029151	0.463658
C	-0.475860	4.475243	-0.962930
C	0.176749	2.244680	-0.031085
C	-1.949214	-1.639521	-0.119721
C	-0.749032	-1.474458	0.446642
C	0.534859	-1.726449	-0.200959
C	0.508689	-2.220511	-1.611505
C	1.639515	-1.465897	0.533085
C	3.038397	-1.591444	0.122966
C	5.259863	-1.275156	0.931792
C	5.752859	-0.020543	0.247371
H	-4.314165	-0.770942	-1.213582
H	-3.953358	1.629865	-1.176603
H	-2.456713	0.733666	-1.216614
H	-2.096394	1.178385	1.208844
H	-3.645654	1.970589	1.312281
H	-2.946819	3.738580	-0.219255
H	-1.907678	3.643059	1.184739
H	-1.237614	2.588750	-1.591381
H	-3.829451	-2.230025	0.651966
H	-3.057376	-0.942681	1.560321
H	-5.239469	0.389664	1.459693
H	-6.011081	0.674384	-0.098080
H	-5.970431	-0.948021	0.585398
H	-0.160223	4.997279	-0.056102
H	-1.265412	5.070280	-1.426190
H	0.373356	4.464862	-1.648782
H	-0.107364	1.203423	0.126200
H	1.058030	2.243616	-0.675459
H	0.476783	2.654497	0.937024
H	-2.024034	-2.010248	-1.138259
H	-0.703968	-1.097439	1.464705
H	1.491900	-2.412910	-2.020211
H	0.010901	-1.489745	-2.251645
H	-0.074260	-3.140401	-1.677179
H	1.493580	-1.111091	1.546884
H	5.553428	-2.170160	0.381608
H	5.680446	-1.351195	1.933188
H	5.370332	0.077389	-0.767788
H	5.478032	0.872076	0.809406
H	6.841212	-0.053272	0.188858

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	1.335830
O1	C18	1.434676
O2	C17	1.214468
C3	C9	1.524197
C3	H20	1.096176
C3	C8	1.537002
C3	C4	1.532812
C4	H22	1.094575
C4	H21	1.095721
C4	C5	1.524325
C5	C6	1.527821
C5	H24	1.093696
C5	H23	1.093952
C6	H25	1.095711
C6	H26	1.096048
C6	C7	1.530627
C7	H27	1.095692
C7	C11	1.524171
C7	C10	1.524511
C8	H28	1.095751
C8	H29	1.093382
C8	C12	1.489238
C9	H30	1.091484
C9	H32	1.091578
C9	H31	1.091530
C10	H35	1.091636
C10	H33	1.092925
C10	H34	1.091820
C11	H38	1.093255
C11	H36	1.090722
C11	H37	1.091730
C12	H39	1.086488
C12	C13	1.337329
C13	H40	1.086566
C13	C14	1.459884
C14	C15	1.494798
C14	C16	1.351656
C15	H42	1.091600
C15	H43	1.091027
C15	H41	1.082017
C16	H44	1.083962
C16	C17	1.463158
C18	H46	1.088791
C18	H45	1.090832
C18	C19	1.511797
C19	H48	1.090038
C19	H49	1.090416
C19	H47	1.089250

Solvation input


CPCM Dielectric	-0.02022427Eh
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	-816.41400920	Eh
Nuclear Repulsion	1471.38527365	Eh
Electronic Energy	-2287.79928285	Eh
One Electron Energy	-4028.24467208	Eh
Two Electron Energy	1740.44538923	Eh
Potential Energy	-1628.87422909	Eh
Kinetic Energy	812.46021989	Eh
Virial Ratio	2.00486644
Dispersion correction	-0.022380641	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.08467	15.00151	-1.08317
y	17.36344	-17.06598	0.29746
z	-1.55708	2.09398	0.53689
μ [Debye]			3.16450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.4140092	Eh
Final Single Point Energy	-816.43638984
CPCM Dielectric	-0.02022427	Eh
Nuclear Repulsion	1471.38527365	Eh
Dispersion correction	-0.022380641	Eh

Report data

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