Hydroprene_CONF998_octanol

Title:	Hydroprene_CONF998_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350714
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_CONF998_octanol
O	3.484078	-2.115134	-0.791824
O	3.857896	-1.403442	1.288934
C	-3.281654	-0.752908	-1.087285
C	-2.544226	0.547206	-1.424065
C	-2.714428	1.686019	-0.424596
C	-1.898420	2.913421	-0.815121
C	-2.014676	4.101863	0.141455
C	-2.845668	-1.352594	0.261181
C	-4.796574	-0.585554	-1.115839
C	-1.448246	3.786397	1.521973
C	-1.320629	5.325029	-0.447743
C	-1.370400	-1.541318	0.361268
C	-0.597771	-0.924005	1.259387
C	0.858821	-1.041576	1.408863
C	1.341109	-0.621577	2.761804
C	1.628243	-1.458835	0.383593
C	3.081841	-1.640711	0.388295
C	4.884355	-2.349617	-0.983265
C	5.075615	-2.869215	-2.386112
H	-3.014314	-1.476551	-1.866313
H	-2.875368	0.885115	-2.412089
H	-1.475596	0.331458	-1.529974
H	-2.415697	1.347612	0.570898
H	-3.769846	1.966686	-0.346346
H	-0.841326	2.632983	-0.902066
H	-2.206344	3.235485	-1.816365
H	-3.079156	4.340740	0.256319
H	-3.339005	-2.324189	0.375213
H	-3.199672	-0.727096	1.085173
H	-5.149598	0.075910	-0.322109
H	-5.130825	-0.165397	-2.066556
H	-5.302698	-1.544314	-0.985537
H	-1.518716	4.651230	2.184937
H	-0.392469	3.508530	1.457124
H	-1.974042	2.965201	2.011427
H	-0.252964	5.140028	-0.592830
H	-1.741336	5.596381	-1.418197
H	-1.415685	6.194849	0.205498
H	-0.927649	-2.226003	-0.358493
H	-1.081902	-0.282014	1.991370
H	0.791949	-1.163516	3.534866
H	1.111098	0.436875	2.910991
H	2.401707	-0.765836	2.923848
H	1.149476	-1.685738	-0.561608
H	5.243509	-3.075392	-0.249751
H	5.441252	-1.421411	-0.834889
H	4.545669	-3.808865	-2.545724
H	4.738534	-2.149423	-3.132782
H	6.136240	-3.053448	-2.558202

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	1.333999
O1	C18	1.432623
O2	C17	1.212315
C3	C8	1.538853
C3	C9	1.524403
C3	H20	1.096364
C3	C4	1.532161
C4	H21	1.095458
C4	H22	1.095324
C4	C5	1.524730
C5	H23	1.093054
C5	H24	1.094899
C5	C6	1.524760
C6	C7	1.530016
C6	H26	1.095916
C6	H25	1.097111
C7	H27	1.096984
C7	C10	1.525186
C7	C11	1.524792
C8	C12	1.490654
C8	H28	1.095619
C8	H29	1.093403
C9	H31	1.091842
C9	H30	1.091864
C9	H32	1.091953
C10	H33	1.091981
C10	H35	1.091050
C10	H34	1.093655
C11	H36	1.093245
C11	H37	1.091974
C11	H38	1.091946
C12	H39	1.087602
C12	C13	1.335907
C13	C14	1.468954
C13	H40	1.087352
C14	C15	1.496479
C14	C16	1.348070
C15	H42	1.093381
C15	H43	1.082560
C15	H41	1.092199
C16	C17	1.464940
C16	H44	1.083563
C18	C19	1.508159
C18	H46	1.092573
C18	H45	1.092604
C19	H49	1.090175
C19	H47	1.090532
C19	H48	1.090523

Solvation input


CPCM Dielectric	-0.01720870Eh
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	-816.42573781	Eh
Nuclear Repulsion	1434.28109714	Eh
Electronic Energy	-2250.70683495	Eh
One Electron Energy	-3953.89134049	Eh
Two Electron Energy	1703.18450554	Eh
Potential Energy	-1628.86279017	Eh
Kinetic Energy	812.43705236	Eh
Virial Ratio	2.00490953
Dispersion correction	-0.020170806	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.45238	17.26343	-1.18894
y	16.31120	-16.48149	-0.17030
z	-4.73588	4.00815	-0.72772
μ [Debye]			3.56955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42573781	Eh
Final Single Point Energy	-816.44590862
CPCM Dielectric	-0.0172087	Eh
Nuclear Repulsion	1434.28109714	Eh
Dispersion correction	-0.020170806	Eh

Report data

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