Hydroprene_CONF46_water

Title:	Hydroprene_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350569
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_CONF46_water
O	3.931563	-0.825234	0.991462
O	3.539832	-1.628955	-1.059209
C	-4.069992	-0.389880	-0.179405
C	-3.395112	0.932698	-0.560327
C	-2.920258	1.790160	0.607002
C	-2.378460	3.153105	0.178867
C	-1.171369	3.135391	-0.761977
C	-3.147023	-1.316909	0.627426
C	-5.384370	-0.182495	0.564239
C	-0.775466	4.560454	-1.130687
C	0.014860	2.392402	-0.158327
C	-1.859422	-1.589204	-0.070011
C	-0.654525	-1.328928	0.449211
C	0.622654	-1.534486	-0.227553
C	0.586457	-2.091913	-1.614185
C	1.730564	-1.178692	0.460419
C	3.123383	-1.254489	0.018427
C	5.349367	-0.838666	0.770873
C	5.952086	-2.204290	1.010504
H	-4.301156	-0.905137	-1.118851
H	-4.099564	1.514531	-1.165221
H	-2.549343	0.715829	-1.220348
H	-2.160179	1.254687	1.183469
H	-3.749604	1.960860	1.299255
H	-3.186633	3.716714	-0.300439
H	-2.107357	3.721070	1.076206
H	-1.456531	2.621687	-1.686815
H	-3.674077	-2.264806	0.783615
H	-2.957893	-0.898722	1.619762
H	-5.232861	0.280335	1.541124
H	-6.062225	0.458278	-0.002727
H	-5.894025	-1.133011	0.732547
H	0.053381	4.573123	-1.841022
H	-0.460562	5.121932	-0.247480
H	-1.606568	5.103012	-1.585677
H	-0.212282	1.343785	0.037506
H	0.876511	2.415468	-0.828377
H	0.320961	2.846143	0.788043
H	-1.942321	-2.004745	-1.070603
H	-0.601449	-0.909553	1.450220
H	0.040526	-1.413213	-2.272416
H	0.045838	-3.039495	-1.626238
H	1.568348	-2.256443	-2.038768
H	1.592072	-0.786049	1.461241
H	5.743799	-0.119586	1.487110
H	5.582557	-0.470705	-0.229190
H	5.740260	-2.560232	2.018786
H	5.594631	-2.946878	0.298207
H	7.035047	-2.137227	0.903409

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	1.434924
O1	C17	1.335744
O2	C17	1.214477
C3	C4	1.532898
C3	C9	1.524337
C3	H20	1.096123
C3	C8	1.536955
C4	H21	1.095755
C4	C5	1.524265
C4	H22	1.094525
C5	C6	1.527895
C5	H24	1.093694
C5	H23	1.093968
C6	H25	1.095688
C6	H26	1.096038
C6	C7	1.530546
C7	H27	1.095689
C7	C10	1.524300
C7	C11	1.524325
C8	H28	1.095760
C8	H29	1.093335
C8	C12	1.489456
C9	H30	1.091545
C9	H32	1.091584
C9	H31	1.091571
C10	H35	1.091840
C10	H33	1.091661
C10	H34	1.092921
C11	H36	1.090661
C11	H37	1.091761
C11	H38	1.093250
C12	C13	1.337577
C12	H39	1.086614
C13	H40	1.086605
C13	C14	1.459949
C14	C15	1.494919
C14	C16	1.351799
C15	H41	1.091761
C15	H42	1.091021
C15	H43	1.082336
C16	C17	1.463232
C16	H44	1.083971
C18	H45	1.088875
C18	H46	1.090825
C18	C19	1.511827
C19	H47	1.090045
C19	H49	1.090308
C19	H48	1.089302

Solvation input


CPCM Dielectric	-0.02026238Eh
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	-816.41414946	Eh
Nuclear Repulsion	1466.08382128	Eh
Electronic Energy	-2282.49797074	Eh
One Electron Energy	-4017.65404385	Eh
Two Electron Energy	1735.15607312	Eh
Potential Energy	-1628.87104691	Eh
Kinetic Energy	812.45689745	Eh
Virial Ratio	2.00487072
Dispersion correction	-0.022324135	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.90955	15.83984	-1.06971
y	12.98387	-12.86423	0.11964
z	-0.32711	0.93915	0.61205
μ [Debye]			3.14731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41414946	Eh
Final Single Point Energy	-816.43647359
CPCM Dielectric	-0.02026238	Eh
Nuclear Repulsion	1466.08382128	Eh
Dispersion correction	-0.022324135	Eh

Report data

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