Hydroprene_CONF142_octanol

Title:	Hydroprene_CONF142_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350890
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_CONF142_octanol
O	3.408966	-0.536802	0.942918
O	3.152961	-1.457959	-1.073616
C	-4.197200	-0.195468	0.215799
C	-3.275595	0.959349	0.634075
C	-2.329503	1.458649	-0.459930
C	-1.117690	2.182677	0.113470
C	-0.190619	2.837216	-0.912573
C	-3.546366	-1.566417	0.494037
C	-5.536125	-0.126697	0.940524
C	0.964661	3.535167	-0.203954
C	0.345752	1.842464	-1.936706
C	-2.239930	-1.756884	-0.195158
C	-1.053124	-1.689444	0.417437
C	0.240680	-1.715118	-0.258819
C	0.259703	-2.092557	-1.705860
C	1.309617	-1.321860	0.467585
C	2.686060	-1.140500	-0.000806
C	4.787397	-0.259755	0.665847
C	5.345587	0.508538	1.837456
H	-4.390720	-0.119035	-0.860927
H	-2.693395	0.644568	1.508324
H	-3.880096	1.803495	0.980304
H	-2.878580	2.123501	-1.135939
H	-1.995305	0.621017	-1.074898
H	-1.460670	2.952591	0.814239
H	-0.536774	1.470612	0.713962
H	-0.768239	3.598400	-1.451581
H	-4.239941	-2.350594	0.173781
H	-3.417337	-1.674339	1.575512
H	-5.400201	-0.163445	2.024412
H	-6.064813	0.799439	0.707905
H	-6.188683	-0.957025	0.662934
H	0.608511	4.271196	0.520227
H	1.612767	4.057805	-0.910451
H	1.584098	2.814423	0.337104
H	1.023980	2.331606	-2.639256
H	0.906382	1.038926	-1.450694
H	-0.449064	1.384331	-2.527065
H	-2.285594	-1.900648	-1.270931
H	-1.029555	-1.520123	1.490609
H	-0.313239	-3.006420	-1.867950
H	1.259479	-2.244785	-2.093324
H	-0.216819	-1.312203	-2.304276
H	1.142200	-1.050217	1.503896
H	4.874820	0.322538	-0.254189
H	5.329943	-1.197245	0.521130
H	5.281210	-0.062080	2.764526
H	6.397893	0.726769	1.654288
H	4.829237	1.458891	1.977960

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	1.433037
O1	C17	1.333289
O2	C17	1.212311
C3	C8	1.542888
C3	H20	1.096645
C3	C9	1.524033
C3	C4	1.535550
C4	H21	1.096520
C4	H22	1.094476
C4	C5	1.530110
C5	H24	1.091559
C5	C6	1.523645
C5	H23	1.095674
C6	H25	1.096120
C6	H26	1.097766
C6	C7	1.529917
C7	C10	1.524450
C7	C11	1.525147
C7	H27	1.097076
C8	H29	1.094479
C8	H28	1.094780
C8	C12	1.489309
C9	H30	1.092995
C9	H32	1.091940
C9	H31	1.091490
C10	H33	1.092254
C10	H35	1.093580
C10	H34	1.091939
C11	H37	1.093703
C11	H36	1.092167
C11	H38	1.090936
C12	H39	1.086297
C12	C13	1.337284
C13	H40	1.086703
C13	C14	1.460106
C14	C16	1.350904
C14	C15	1.495577
C15	H41	1.090725
C15	H42	1.082984
C15	H43	1.092761
C16	H44	1.084324
C16	C17	1.465222
C18	H45	1.092325
C18	H46	1.092788
C18	C19	1.508150
C19	H49	1.090656
C19	H48	1.090194
C19	H47	1.090508

Solvation input


CPCM Dielectric	-0.01683798Eh
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	-816.42571972	Eh
Nuclear Repulsion	1506.03162535	Eh
Electronic Energy	-2322.45734507	Eh
One Electron Energy	-4097.47623167	Eh
Two Electron Energy	1775.01888660	Eh
Potential Energy	-1628.86838412	Eh
Kinetic Energy	812.44266440	Eh
Virial Ratio	2.00490257
Dispersion correction	-0.023726380	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.52818	11.50444	-1.02374
y	13.85070	-13.41296	0.43774
z	0.15094	0.39314	0.54408
μ [Debye]			3.14987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42571972	Eh
Final Single Point Energy	-816.4494461
CPCM Dielectric	-0.01683798	Eh
Nuclear Repulsion	1506.03162535	Eh
Dispersion correction	-0.023726380	Eh

Report data

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