Hydroprene_CONF410_octanol

Title:	Hydroprene_CONF410_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350801
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_CONF410_octanol
O	4.183192	-3.721377	1.018023
O	4.729449	-2.121842	-0.444483
C	-2.460204	0.845649	-0.034257
C	-3.774245	1.339333	0.574806
C	-4.910899	1.576453	-0.417834
C	-4.599315	2.563585	-1.541043
C	-4.188572	3.970008	-1.099142
C	-1.394704	0.711882	1.065755
C	-2.636046	-0.467938	-0.785924
C	-3.841093	4.821869	-2.315373
C	-5.271399	4.646308	-0.266517
C	-0.035336	0.430108	0.523168
C	0.703624	-0.641618	0.829245
C	2.031302	-0.934421	0.291519
C	2.605280	0.034247	-0.692692
C	2.629390	-2.063397	0.730627
C	3.944943	-2.589659	0.352023
C	5.420655	-4.408811	0.797055
C	6.544991	-3.838716	1.631212
H	-2.101459	1.601214	-0.743692
H	-3.579142	2.262261	1.131239
H	-4.110953	0.610674	1.321043
H	-5.788251	1.917833	0.139191
H	-5.210424	0.625421	-0.867319
H	-3.810523	2.150895	-2.179142
H	-5.482651	2.646787	-2.184812
H	-3.285869	3.891985	-0.481856
H	-1.690485	-0.064206	1.778511
H	-1.355465	1.655392	1.622889
H	-3.021364	-1.249344	-0.124985
H	-3.332139	-0.370832	-1.619985
H	-1.691943	-0.825331	-1.200588
H	-4.706534	4.943273	-2.972081
H	-3.041573	4.369621	-2.906123
H	-3.508265	5.820303	-2.024308
H	-5.481334	4.108117	0.659338
H	-4.978845	5.660857	0.012091
H	-6.208872	4.717438	-0.824973
H	0.348081	1.168355	-0.176169
H	0.300484	-1.368603	1.529220
H	3.585884	-0.250849	-1.052280
H	2.682467	1.026530	-0.244107
H	1.942411	0.131205	-1.554658
H	2.090898	-2.668392	1.451469
H	5.674572	-4.409079	-0.264171
H	5.217718	-5.439292	1.087128
H	6.786272	-2.812691	1.354602
H	6.302653	-3.863858	2.694190
H	7.441582	-4.441718	1.481346

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	1.334580
O1	C18	1.432727
O2	C17	1.211909
C3	C4	1.530159
C3	H20	1.096756
C3	C9	1.523625
C3	C8	1.537274
C4	H21	1.095207
C4	H22	1.095986
C4	C5	1.527594
C5	C6	1.527453
C5	H24	1.093716
C5	H23	1.093876
C6	C7	1.530363
C6	H26	1.096195
C6	H25	1.095297
C7	C11	1.524192
C7	H27	1.096359
C7	C10	1.525001
C8	H29	1.096426
C8	H28	1.094450
C8	C12	1.490530
C9	H32	1.091332
C9	H30	1.093575
C9	H31	1.090703
C10	H35	1.091954
C10	H34	1.092129
C10	H33	1.093157
C11	H37	1.092026
C11	H38	1.093521
C11	H36	1.091297
C12	C13	1.337289
C12	H39	1.086779
C13	H40	1.086736
C13	C14	1.462057
C14	C15	1.495473
C14	C16	1.350967
C15	H42	1.091701
C15	H41	1.082667
C15	H43	1.091687
C16	C17	1.466619
C16	H44	1.084254
C18	H46	1.089595
C18	H45	1.091180
C18	C19	1.511608
C19	H47	1.089705
C19	H49	1.090847
C19	H48	1.090542

Solvation input


CPCM Dielectric	-0.01651737Eh
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	-816.42815603	Eh
Nuclear Repulsion	1378.28196132	Eh
Electronic Energy	-2194.71011735	Eh
One Electron Energy	-3841.74182901	Eh
Two Electron Energy	1647.03171166	Eh
Potential Energy	-1628.86365221	Eh
Kinetic Energy	812.43549618	Eh
Virial Ratio	2.00491443
Dispersion correction	-0.019888408	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.18004	27.18870	-0.99134
y	20.10075	-19.94211	0.15864
z	-4.79808	5.32137	0.52329
μ [Debye]			2.87769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42815603	Eh
Final Single Point Energy	-816.44804444
CPCM Dielectric	-0.01651737	Eh
Nuclear Repulsion	1378.28196132	Eh
Dispersion correction	-0.019888408	Eh

Report data

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