Hydroprene_CONF114_octanol

Title:	Hydroprene_CONF114_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350911
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_CONF114_octanol
O	3.514961	-0.705324	0.958718
O	3.171872	-1.407328	-1.130909
C	-4.204209	-0.233632	0.219576
C	-3.328497	0.957590	0.634140
C	-2.400009	1.483172	-0.461167
C	-1.243278	2.296838	0.104678
C	-0.335020	2.957379	-0.933938
C	-3.506755	-1.577258	0.515077
C	-5.551883	-0.205827	0.930893
C	0.740267	3.787151	-0.241573
C	0.306302	1.942471	-1.874842
C	-2.200031	-1.739565	-0.181170
C	-1.008550	-1.647323	0.419531
C	0.279315	-1.676827	-0.268593
C	0.280677	-2.050655	-1.716751
C	1.362039	-1.311227	0.452383
C	2.740304	-1.166915	-0.023495
C	4.903189	-0.488387	0.675960
C	5.536206	0.114908	1.904489
H	-4.390641	-0.173745	-0.859522
H	-2.736733	0.671223	1.511886
H	-3.965184	1.781110	0.972362
H	-2.979336	2.094062	-1.162225
H	-2.008845	0.649702	-1.047649
H	-1.643742	3.074057	0.765798
H	-0.634968	1.644553	0.744514
H	-0.950334	3.636430	-1.537160
H	-4.175542	-2.388812	0.210128
H	-3.368585	-1.665794	1.597125
H	-5.426473	-0.233569	2.016299
H	-6.107743	0.701741	0.688610
H	-6.174374	-1.057907	0.650103
H	1.371342	4.309795	-0.963329
H	1.393217	3.154567	0.365863
H	0.305201	4.540028	0.419386
H	-0.432794	1.389531	-2.456225
H	0.971206	2.434224	-2.588205
H	0.905949	1.214515	-1.320649
H	-2.252129	-1.893733	-1.255225
H	-0.976397	-1.470198	1.491210
H	-0.276645	-2.976015	-1.868792
H	1.275681	-2.182647	-2.123070
H	-0.222936	-1.280583	-2.306035
H	1.210537	-1.055475	1.495199
H	5.009211	0.181634	-0.180190
H	5.380327	-1.437193	0.418919
H	5.452937	-0.544067	2.769366
H	6.596905	0.280597	1.714900
H	5.090080	1.077594	2.156578

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	1.433245
O1	C17	1.333380
O2	C17	1.212607
C3	C8	1.542431
C3	H20	1.096720
C3	C9	1.524129
C3	C4	1.535495
C4	H21	1.096644
C4	H22	1.094509
C4	C5	1.529060
C5	H24	1.091624
C5	C6	1.523240
C5	H23	1.095577
C6	C7	1.529696
C6	H25	1.096139
C6	H26	1.097683
C7	C10	1.524511
C7	C11	1.525330
C7	H27	1.097086
C8	H29	1.094421
C8	H28	1.094938
C8	C12	1.489507
C9	H30	1.092979
C9	H32	1.091961
C9	H31	1.091495
C10	H33	1.091945
C10	H35	1.092233
C10	H34	1.093382
C11	H38	1.093904
C11	H37	1.092156
C11	H36	1.090877
C12	H39	1.086313
C12	C13	1.337527
C13	H40	1.086694
C13	C14	1.460473
C14	C15	1.495631
C14	C16	1.351207
C15	H42	1.082843
C15	H41	1.090878
C15	H43	1.092654
C16	C17	1.465230
C16	H44	1.084356
C18	H45	1.092319
C18	C19	1.507965
C18	H46	1.092686
C19	H49	1.090569
C19	H48	1.090174
C19	H47	1.090502

Solvation input


CPCM Dielectric	-0.01688345Eh
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	-816.42638074	Eh
Nuclear Repulsion	1493.95698186	Eh
Electronic Energy	-2310.38336260	Eh
One Electron Energy	-4073.35975294	Eh
Two Electron Energy	1762.97639035	Eh
Potential Energy	-1628.86704835	Eh
Kinetic Energy	812.44066761	Eh
Virial Ratio	2.00490585
Dispersion correction	-0.023066308	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.96648	11.96314	-1.00334
y	13.74934	-13.43553	0.31382
z	0.35774	0.22264	0.58037
μ [Debye]			3.05228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42638074	Eh
Final Single Point Energy	-816.44944704
CPCM Dielectric	-0.01688345	Eh
Nuclear Repulsion	1493.95698186	Eh
Dispersion correction	-0.023066308	Eh

Report data

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