Hydroprene_CONF90_octanol

Title:	Hydroprene_CONF90_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350722
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_CONF90_octanol
O	5.190535	-2.878735	-0.283601
O	3.998547	-3.786769	1.374554
C	-1.876116	1.011336	-0.214732
C	-2.918728	1.803417	-1.004758
C	-3.631700	2.887215	-0.204127
C	-4.740252	3.563561	-1.001941
C	-5.419734	4.735241	-0.291198
C	-1.334630	-0.144224	-1.072991
C	-0.740159	1.896531	0.284108
C	-6.373842	5.451049	-1.240637
C	-6.155819	4.297068	0.970611
C	-0.465694	-1.074720	-0.299432
C	0.825298	-1.304835	-0.560489
C	1.698617	-2.187895	0.209053
C	1.101238	-2.901118	1.379648
C	2.983451	-2.274803	-0.198060
C	4.063352	-3.059930	0.406890
C	6.382901	-3.537436	0.160442
C	7.062509	-2.789062	1.284762
H	-2.378189	0.571516	0.656552
H	-3.667878	1.105202	-1.394650
H	-2.439013	2.253417	-1.882322
H	-2.915755	3.648336	0.121068
H	-4.040623	2.442578	0.708866
H	-4.318985	3.924117	-1.947164
H	-5.500759	2.821852	-1.274857
H	-4.639192	5.448437	0.001848
H	-0.792706	0.256994	-1.935003
H	-2.186567	-0.709521	-1.467860
H	-1.096181	2.672928	0.962086
H	0.011329	1.321519	0.827641
H	-0.234947	2.391895	-0.549548
H	-7.176111	4.786415	-1.571802
H	-5.855754	5.809492	-2.132673
H	-6.840868	6.315333	-0.763765
H	-6.651178	5.142970	1.451940
H	-6.925322	3.555849	0.738313
H	-5.485997	3.855746	1.710213
H	-0.944812	-1.571639	0.539781
H	1.284513	-0.793221	-1.402049
H	0.701925	-2.179995	2.095491
H	1.806988	-3.536629	1.899062
H	0.261343	-3.519140	1.056506
H	3.275722	-1.696634	-1.067398
H	7.025107	-3.564875	-0.719240
H	6.166736	-4.568841	0.444019
H	8.000812	-3.288737	1.530025
H	7.298770	-1.764901	0.993747
H	6.456772	-2.761111	2.189982

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	1.334223
O1	C18	1.432759
O2	C17	1.211969
C3	H20	1.097568
C3	C8	1.537899
C3	C4	1.529239
C3	C9	1.524077
C4	H22	1.096697
C4	H21	1.095785
C4	C5	1.524453
C5	C6	1.524086
C5	H24	1.094749
C5	H23	1.094365
C6	C7	1.529603
C6	H25	1.095862
C6	H26	1.096807
C7	H27	1.097165
C7	C11	1.525116
C7	C10	1.524512
C8	H29	1.096029
C8	C12	1.489720
C8	H28	1.094405
C9	H31	1.091238
C9	H32	1.093438
C9	H30	1.090504
C10	H34	1.092074
C10	H35	1.092020
C10	H33	1.093181
C11	H38	1.091072
C11	H36	1.092066
C11	H37	1.093391
C12	H39	1.086628
C12	C13	1.337073
C13	H40	1.086669
C13	C14	1.461053
C14	C16	1.350590
C14	C15	1.495273
C15	H42	1.082473
C15	H43	1.091694
C15	H41	1.091742
C16	H44	1.084182
C16	C17	1.465802
C18	C19	1.511961
C18	H46	1.091302
C18	H45	1.089505
C19	H49	1.089551
C19	H47	1.090982
C19	H48	1.090603

Solvation input


CPCM Dielectric	-0.01631710Eh
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	-816.43013958	Eh
Nuclear Repulsion	1342.84833126	Eh
Electronic Energy	-2159.27847084	Eh
One Electron Energy	-3770.97930859	Eh
Two Electron Energy	1611.70083775	Eh
Potential Energy	-1628.88201201	Eh
Kinetic Energy	812.45187243	Eh
Virial Ratio	2.00489662
Dispersion correction	-0.018495464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.73952	29.20579	-0.53373
y	26.67744	-25.85034	0.82710
z	-0.21117	-0.33954	-0.55071
μ [Debye]			2.86698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.43013958	Eh
Final Single Point Energy	-816.44863505
CPCM Dielectric	-0.0163171	Eh
Nuclear Repulsion	1342.84833126	Eh
Dispersion correction	-0.018495464	Eh

Report data

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