Hydroprene_CONF175_octanol

Title:	Hydroprene_CONF175_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350881
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_CONF175_octanol
O	3.917137	-1.074531	0.826344
O	3.434276	-1.930990	-1.176293
C	-4.087444	-0.333468	-0.116682
C	-3.365821	0.952253	-0.537305
C	-2.840131	1.818098	0.601843
C	-2.259065	3.153003	0.136873
C	-1.071911	3.078062	-0.826591
C	-3.187142	-1.286686	0.686115
C	-5.376600	-0.057383	0.648775
C	-0.632228	4.482057	-1.226001
C	0.098126	2.299600	-0.236265
C	-1.930841	-1.634406	-0.036334
C	-0.701382	-1.425939	0.446853
C	0.547350	-1.703923	-0.258214
C	0.452268	-2.301417	-1.625656
C	1.688441	-1.371222	0.383670
C	3.064153	-1.505641	-0.103286
C	5.319437	-1.134736	0.537736
C	6.057238	-0.578718	1.729749
H	-4.361008	-0.853920	-1.042293
H	-4.055959	1.547145	-1.146471
H	-2.540118	0.686166	-1.204808
H	-2.089534	1.269163	1.178307
H	-3.650282	2.034212	1.304470
H	-3.057169	3.736456	-0.336158
H	-1.952174	3.726924	1.019036
H	-1.394215	2.562266	-1.738281
H	-3.753115	-2.206042	0.875913
H	-2.954407	-0.859225	1.665349
H	-5.187983	0.409110	1.617534
H	-6.036474	0.606646	0.086642
H	-5.926921	-0.981363	0.837939
H	-0.279437	5.047579	-0.359506
H	-1.451559	5.047863	-1.674796
H	0.182465	4.454530	-1.952684
H	-0.163166	1.262581	-0.021228
H	0.946565	2.279115	-0.923535
H	0.442805	2.752523	0.697518
H	-2.059396	-2.063539	-1.026582
H	-0.601788	-0.991446	1.438049
H	1.417392	-2.515928	-2.067353
H	-0.083426	-1.623815	-2.293909
H	-0.121879	-3.229150	-1.594747
H	1.599216	-0.944216	1.376281
H	5.540369	-0.553269	-0.360328
H	5.614538	-2.169461	0.347352
H	5.792066	0.461951	1.919307
H	5.860571	-1.157356	2.632989
H	7.129598	-0.618497	1.537697

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	1.333285
O1	C18	1.432957
O2	C17	1.212129
C3	C9	1.524490
C3	H20	1.096569
C3	C8	1.537417
C3	C4	1.533213
C4	H22	1.094599
C4	H21	1.096025
C4	C5	1.524367
C5	C6	1.528334
C5	H24	1.093954
C5	H23	1.094092
C6	H25	1.095968
C6	H26	1.096257
C6	C7	1.530756
C7	C10	1.524484
C7	H27	1.095949
C7	C11	1.524295
C8	H28	1.096159
C8	H29	1.093521
C8	C12	1.490347
C9	H30	1.091644
C9	H32	1.091959
C9	H31	1.091953
C10	H35	1.092040
C10	H33	1.093202
C10	H34	1.092180
C11	H36	1.090836
C11	H37	1.092066
C11	H38	1.093569
C12	H39	1.086864
C12	C13	1.337347
C13	H40	1.086818
C13	C14	1.460728
C14	C15	1.495305
C14	C16	1.350849
C15	H42	1.092096
C15	H43	1.091462
C15	H41	1.082855
C16	C17	1.465530
C16	H44	1.084238
C18	H46	1.092697
C18	C19	1.508112
C18	H45	1.092444
C19	H47	1.090523
C19	H49	1.090148
C19	H48	1.090570

Solvation input


CPCM Dielectric	-0.01687600Eh
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	-816.42843726	Eh
Nuclear Repulsion	1461.29286164	Eh
Electronic Energy	-2277.72129891	Eh
One Electron Energy	-4007.94983579	Eh
Two Electron Energy	1730.22853688	Eh
Potential Energy	-1628.87065484	Eh
Kinetic Energy	812.44221758	Eh
Virial Ratio	2.00490647
Dispersion correction	-0.021947159	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.17984	15.23380	-0.94604
y	16.16343	-15.90458	0.25885
z	0.98453	-0.36853	0.61600
μ [Debye]			2.94395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42843726	Eh
Final Single Point Energy	-816.45038442
CPCM Dielectric	-0.016876	Eh
Nuclear Repulsion	1461.29286164	Eh
Dispersion correction	-0.021947159	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License