Hydroprene_CONF539_octanol

Title:	Hydroprene_CONF539_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350772
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_CONF539_octanol
O	4.304875	-1.473248	0.205212
O	3.275474	-3.133373	1.281579
C	-3.689476	0.047764	-0.250977
C	-3.096904	0.839224	0.916647
C	-2.196001	2.011441	0.537057
C	-2.898721	3.093912	-0.274870
C	-2.072533	4.364241	-0.484632
C	-2.609002	-0.498914	-1.202232
C	-4.600915	-1.060552	0.266586
C	-0.805868	4.098554	-1.291423
C	-2.913766	5.443297	-1.156435
C	-1.592335	-1.352930	-0.522564
C	-0.275511	-1.118373	-0.544900
C	0.737959	-1.925713	0.130834
C	0.265536	-3.101076	0.925354
C	2.023049	-1.533871	-0.010954
C	3.217680	-2.154008	0.569512
C	5.576923	-1.931634	0.680434
C	6.633640	-1.002429	0.138595
H	-4.309783	0.723812	-0.848925
H	-2.534212	0.153134	1.559637
H	-3.921461	1.213725	1.533141
H	-1.318659	1.644270	-0.002057
H	-1.809919	2.457979	1.459637
H	-3.191401	2.701224	-1.255782
H	-3.832803	3.361223	0.232923
H	-1.774027	4.737086	0.503075
H	-2.113188	0.324822	-1.722052
H	-3.109961	-1.092395	-1.975921
H	-4.067912	-1.767997	0.905779
H	-5.418005	-0.646521	0.860755
H	-5.047859	-1.627789	-0.552494
H	-0.244408	5.019905	-1.460504
H	-1.046509	3.677570	-2.271625
H	-0.132967	3.400889	-0.790769
H	-2.353772	6.373531	-1.272855
H	-3.237055	5.129545	-2.152539
H	-3.811123	5.672126	-0.577486
H	-1.972838	-2.212388	0.021304
H	0.090735	-0.257426	-1.098247
H	-0.280846	-3.795426	0.284026
H	-0.431924	-2.774258	1.699113
H	1.069818	-3.645734	1.403348
H	2.217575	-0.656973	-0.618302
H	5.751942	-2.956022	0.343260
H	5.586754	-1.932953	1.772948
H	6.651776	-1.002561	-0.951766
H	6.487408	0.021467	0.484322
H	7.612420	-1.333222	0.486529

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	1.433199
O1	C17	1.333470
O2	C17	1.212244
C3	H20	1.095155
C3	C8	1.539859
C3	C4	1.529999
C3	C9	1.525437
C4	H22	1.095541
C4	H21	1.095800
C4	C5	1.526371
C5	H24	1.095267
C5	C6	1.524724
C5	H23	1.093246
C6	C7	1.529811
C6	H26	1.096275
C6	H25	1.096382
C7	H27	1.097125
C7	C11	1.524255
C7	C10	1.525104
C8	C12	1.491611
C8	H29	1.096255
C8	H28	1.092971
C9	H30	1.092309
C9	H31	1.091831
C9	H32	1.091975
C10	H35	1.090957
C10	H33	1.092114
C10	H34	1.093587
C11	H36	1.092008
C11	H38	1.092151
C11	H37	1.093243
C12	C13	1.337737
C12	H39	1.085930
C13	H40	1.086995
C13	C14	1.461347
C14	C16	1.350963
C14	C15	1.495301
C15	H43	1.082590
C15	H42	1.091771
C15	H41	1.091768
C16	C17	1.465829
C16	H44	1.084280
C18	H46	1.092559
C18	H45	1.092561
C18	C19	1.507867
C19	H49	1.090180
C19	H48	1.090538
C19	H47	1.090512

Solvation input


CPCM Dielectric	-0.01701406Eh
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	-816.42881895	Eh
Nuclear Repulsion	1415.89161964	Eh
Electronic Energy	-2232.32043859	Eh
One Electron Energy	-3916.97541829	Eh
Two Electron Energy	1684.65497970	Eh
Potential Energy	-1628.86629212	Eh
Kinetic Energy	812.43747317	Eh
Virial Ratio	2.00491280
Dispersion correction	-0.020150452	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.21638	18.53138	-0.68499
y	19.75594	-18.94993	0.80601
z	-3.82190	3.30233	-0.51958
μ [Debye]			2.99547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42881895	Eh
Final Single Point Energy	-816.4489694
CPCM Dielectric	-0.01701406	Eh
Nuclear Repulsion	1415.89161964	Eh
Dispersion correction	-0.020150452	Eh

Report data

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