Hydroprene_CONF375_water

Title:	Hydroprene_CONF375_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350591
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_CONF375_water
O	4.039202	-1.200842	0.737413
O	3.450380	-2.722798	-0.784282
C	-3.953117	-0.463146	-0.245317
C	-3.180421	0.618776	-1.005855
C	-2.631715	1.759396	-0.155944
C	-1.802798	2.738605	-0.979218
C	-1.159364	3.868747	-0.174272
C	-3.087540	-1.177262	0.806349
C	-5.224117	0.074748	0.401074
C	-0.191966	4.659787	-1.046913
C	-2.198901	4.799021	0.441430
C	-1.853974	-1.771299	0.221553
C	-0.608860	-1.441984	0.582897
C	0.608736	-1.994281	-0.004593
C	0.447118	-3.018845	-1.081270
C	1.782873	-1.524812	0.472615
C	3.133331	-1.904176	0.055422
C	5.426654	-1.436231	0.453825
C	6.241859	-0.528305	1.339460
H	-4.250291	-1.216572	-0.983808
H	-3.836622	1.033780	-1.778108
H	-2.350259	0.149721	-1.544652
H	-2.004440	1.361705	0.648844
H	-3.456811	2.284013	0.333000
H	-1.012201	2.178254	-1.490979
H	-2.424500	3.173660	-1.771203
H	-0.583467	3.413845	0.640757
H	-3.689065	-1.978271	1.249889
H	-2.830953	-0.492442	1.618655
H	-5.004625	0.777067	1.207373
H	-5.848998	0.593720	-0.328124
H	-5.820038	-0.733838	0.828286
H	0.306448	5.448042	-0.479547
H	-0.714616	5.135637	-1.880566
H	0.583577	4.017404	-1.468530
H	-2.815455	5.260620	-0.334390
H	-2.867761	4.277841	1.127409
H	-1.723147	5.604021	1.004751
H	-2.013568	-2.504242	-0.564336
H	-0.471118	-0.700882	1.365697
H	-0.120119	-2.599198	-1.913880
H	-0.128080	-3.868110	-0.708867
H	1.387841	-3.390088	-1.466234
H	1.743038	-0.775442	1.254880
H	5.628344	-1.232034	-0.599807
H	5.669923	-2.483413	0.645860
H	6.068596	-0.731545	2.396250
H	7.299993	-0.694806	1.138808
H	6.028894	0.523072	1.146207

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	1.334314
O1	C18	1.435567
O2	C17	1.214811
C3	C4	1.531676
C3	H20	1.096053
C3	C9	1.524005
C3	C8	1.537916
C4	H22	1.095209
C4	C5	1.524612
C4	H21	1.095081
C5	H24	1.093194
C5	H23	1.095133
C5	C6	1.524380
C6	H25	1.095872
C6	H26	1.096826
C6	C7	1.529433
C7	C11	1.524840
C7	C10	1.524174
C7	H27	1.096752
C8	C12	1.488809
C8	H28	1.095525
C8	H29	1.093003
C9	H30	1.091580
C9	H32	1.091533
C9	H31	1.091576
C10	H33	1.091635
C10	H35	1.091734
C10	H34	1.092965
C11	H38	1.091649
C11	H37	1.090674
C11	H36	1.093210
C12	H39	1.086415
C12	C13	1.337657
C13	C14	1.460382
C13	H40	1.086729
C14	C16	1.351564
C14	C15	1.495020
C15	H43	1.082118
C15	H41	1.091376
C15	H42	1.091232
C16	C17	1.463456
C16	H44	1.084011
C18	H46	1.092084
C18	H45	1.092024
C18	C19	1.507726
C19	H48	1.089785
C19	H49	1.089997
C19	H47	1.090015

Solvation input


CPCM Dielectric	-0.02080538Eh
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	-816.41597744	Eh
Nuclear Repulsion	1419.62787773	Eh
Electronic Energy	-2236.04385517	Eh
One Electron Energy	-3924.57740635	Eh
Two Electron Energy	1688.53355118	Eh
Potential Energy	-1628.87311736	Eh
Kinetic Energy	812.45713992	Eh
Virial Ratio	2.00487267
Dispersion correction	-0.019626914	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.08666	17.12205	-0.96462
y	20.59589	-20.03356	0.56233
z	-0.61199	1.17037	0.55839
μ [Debye]			3.17318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41597744	Eh
Final Single Point Energy	-816.43560436
CPCM Dielectric	-0.02080538	Eh
Nuclear Repulsion	1419.62787773	Eh
Dispersion correction	-0.019626914	Eh

Report data

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