Hydroprene_CONF69_octanol

Title:	Hydroprene_CONF69_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350751
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_CONF69_octanol
O	3.959480	-1.464857	1.019514
O	3.470313	-1.581728	-1.152942
C	-4.162255	-0.371131	0.221054
C	-3.685711	1.074458	0.401907
C	-2.579631	1.540591	-0.539319
C	-2.230584	3.011529	-0.344784
C	-1.073670	3.513841	-1.212102
C	-3.165978	-1.421781	0.740532
C	-5.500642	-0.566722	0.927041
C	-0.934604	5.026993	-1.086709
C	0.244668	2.830895	-0.860719
C	-1.891022	-1.524031	-0.023950
C	-0.670879	-1.511046	0.523984
C	0.584211	-1.588010	-0.218318
C	0.496829	-1.728310	-1.704686
C	1.725032	-1.508013	0.501821
C	3.101569	-1.526965	0.000674
C	5.360921	-1.462615	0.718734
C	6.112753	-1.404942	2.024297
H	-4.315996	-0.552215	-0.850291
H	-3.365017	1.214734	1.441228
H	-4.549112	1.735699	0.267249
H	-2.891292	1.376221	-1.577084
H	-1.687532	0.932405	-0.390844
H	-3.120088	3.617288	-0.551390
H	-1.982632	3.191063	0.708689
H	-1.308467	3.282430	-2.258403
H	-3.661410	-2.398947	0.681867
H	-2.960406	-1.243848	1.800761
H	-5.878713	-1.582898	0.799843
H	-5.411368	-0.381147	2.000422
H	-6.257586	0.116845	0.538604
H	-1.852547	5.540283	-1.380654
H	-0.129344	5.409867	-1.716970
H	-0.711277	5.318906	-0.057211
H	1.066301	3.224984	-1.462207
H	0.501743	2.991575	0.189817
H	0.215519	1.753409	-1.029385
H	-1.998254	-1.627265	-1.100307
H	-0.584681	-1.401601	1.601627
H	-0.084369	-2.614351	-1.966710
H	1.463547	-1.804247	-2.185873
H	-0.028574	-0.872143	-2.133248
H	1.634345	-1.412419	1.577932
H	5.604511	-0.600754	0.092828
H	5.622903	-2.365163	0.161615
H	7.183537	-1.401728	1.819486
H	5.879988	-0.499590	2.585853
H	5.897657	-2.269400	2.653178

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	1.433356
O1	C17	1.333381
O2	C17	1.212353
C3	C4	1.532818
C3	H20	1.097364
C3	C8	1.538275
C3	C9	1.525763
C4	C5	1.525319
C4	H22	1.095826
C4	H21	1.096681
C5	C6	1.524249
C5	H23	1.095950
C5	H24	1.089851
C6	H25	1.095832
C6	H26	1.097050
C6	C7	1.530689
C7	H27	1.097008
C7	C10	1.524694
C7	C11	1.525746
C8	H28	1.097154
C8	H29	1.094534
C8	C12	1.490101
C9	H31	1.092957
C9	H30	1.091664
C9	H32	1.091380
C10	H35	1.093140
C10	H33	1.092012
C10	H34	1.091909
C11	H38	1.090997
C11	H36	1.091868
C11	H37	1.093404
C12	H39	1.086600
C12	C13	1.337591
C13	C14	1.460201
C13	H40	1.086611
C14	C15	1.495530
C14	C16	1.351470
C15	H42	1.082521
C15	H41	1.091566
C15	H43	1.092124
C16	H44	1.084148
C16	C17	1.465047
C18	H46	1.092524
C18	H45	1.092657
C18	C19	1.507671
C19	H48	1.090498
C19	H47	1.090200
C19	H49	1.090434

Solvation input


CPCM Dielectric	-0.01700831Eh
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	-816.42819522	Eh
Nuclear Repulsion	1436.57945221	Eh
Electronic Energy	-2253.00764744	Eh
One Electron Energy	-3958.54487910	Eh
Two Electron Energy	1705.53723166	Eh
Potential Energy	-1628.87199844	Eh
Kinetic Energy	812.44380322	Eh
Virial Ratio	2.00490421
Dispersion correction	-0.020448544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.68371	15.71503	-0.96868
y	15.94953	-15.90034	0.04919
z	0.35212	0.28450	0.63662
μ [Debye]			2.94897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42819522	Eh
Final Single Point Energy	-816.44864377
CPCM Dielectric	-0.01700831	Eh
Nuclear Repulsion	1436.57945221	Eh
Dispersion correction	-0.020448544	Eh

Report data

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