Hydroprene_CONF394_octanol

Title:	Hydroprene_CONF394_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350805
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_CONF394_octanol
O	4.753103	-1.994841	0.413857
O	3.675880	-3.943941	0.218993
C	-2.713944	0.191309	-0.794865
C	-3.606003	1.430005	-0.689801
C	-2.884657	2.718237	-0.308001
C	-3.801186	3.934863	-0.370119
C	-3.113311	5.274472	-0.101592
C	-2.104031	-0.181279	0.568125
C	-3.494958	-0.971792	-1.396636
C	-4.082988	6.425403	-0.346186
C	-2.534967	5.356394	1.307156
C	-1.144911	-1.322515	0.488868
C	0.183143	-1.170708	0.531534
C	1.167558	-2.244139	0.417579
C	0.653975	-3.641171	0.275536
C	2.466820	-1.876390	0.447922
C	3.647530	-2.738956	0.344359
C	6.027998	-2.639263	0.306138
C	6.421216	-2.887794	-1.132357
H	-1.884280	0.430677	-1.471420
H	-4.413948	1.234571	0.025548
H	-4.094125	1.580464	-1.658950
H	-2.036404	2.870108	-0.985476
H	-2.460807	2.627648	0.695123
H	-4.264530	3.973503	-1.362349
H	-4.625561	3.807920	0.342340
H	-2.285391	5.375064	-0.814329
H	-2.919082	-0.435987	1.255069
H	-1.591145	0.685504	0.990263
H	-4.319315	-1.275164	-0.745876
H	-3.924102	-0.695359	-2.361614
H	-2.868454	-1.849301	-1.564722
H	-4.483992	6.403393	-1.361706
H	-3.599794	7.394602	-0.206439
H	-4.930574	6.380107	0.342810
H	-2.077004	6.331017	1.488892
H	-3.314853	5.215648	2.060591
H	-1.765298	4.604124	1.485439
H	-1.571536	-2.312919	0.366187
H	0.585829	-0.168640	0.655449
H	0.025452	-3.899108	1.130141
H	1.441341	-4.380625	0.200064
H	0.023872	-3.723221	-0.612271
H	2.686462	-0.820269	0.556700
H	6.040128	-3.563676	0.886015
H	6.725697	-1.946286	0.775311
H	5.767318	-3.608687	-1.622325
H	6.414011	-1.963287	-1.710733
H	7.435519	-3.288409	-1.160746

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	1.334477
O1	C18	1.432564
O2	C17	1.211821
C3	C4	1.530090
C3	C9	1.524767
C3	C8	1.539012
C3	H20	1.096980
C4	C5	1.525009
C4	H21	1.096674
C4	H22	1.095514
C5	H23	1.096162
C5	H24	1.092755
C5	C6	1.524488
C6	H26	1.096953
C6	H25	1.095765
C6	C7	1.529651
C7	C11	1.525046
C7	C10	1.524710
C7	H27	1.097071
C8	H28	1.095936
C8	H29	1.092046
C8	C12	1.492854
C9	H32	1.091230
C9	H31	1.091679
C9	H30	1.093201
C10	H34	1.091949
C10	H33	1.092048
C10	H35	1.093238
C11	H36	1.092084
C11	H37	1.093479
C11	H38	1.090910
C12	C13	1.337383
C12	H39	1.085338
C13	C14	1.460929
C13	H40	1.087038
C14	C16	1.350645
C14	C15	1.495206
C15	H41	1.091752
C15	H43	1.091771
C15	H42	1.082790
C16	H44	1.084189
C16	C17	1.465886
C18	H45	1.091304
C18	C19	1.511839
C18	H46	1.089552
C19	H47	1.089650
C19	H49	1.090921
C19	H48	1.090543

Solvation input


CPCM Dielectric	-0.01644015Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-816.42881325	Eh
Nuclear Repulsion	1360.99999173	Eh
Electronic Energy	-2177.42880497	Eh
One Electron Energy	-3807.23261395	Eh
Two Electron Energy	1629.80380897	Eh
Potential Energy	-1628.87387051	Eh
Kinetic Energy	812.44505727	Eh
Virial Ratio	2.00490342
Dispersion correction	-0.018538612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.67341	24.09242	-0.58100
y	23.55078	-22.58454	0.96624
z	-4.13164	4.04108	-0.09056
μ [Debye]			2.87502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42881325	Eh
Final Single Point Energy	-816.44735186
CPCM Dielectric	-0.01644015	Eh
Nuclear Repulsion	1360.99999173	Eh
Dispersion correction	-0.018538612	Eh

Report data

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