pelargonic-acid_CONF1_gas

Title:	pelargonic-acid_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379215
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H18O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
pelargonic-acid_CONF1_gas
O	-1.084460	-2.162770	0.887575
O	-0.875117	-1.470929	-1.219210
C	-0.032103	1.470842	0.706409
C	0.839962	1.507030	-0.544689
C	-1.477072	1.905863	0.475359
C	2.284206	1.075242	-0.301700
C	-2.329918	0.984457	-0.395968
C	2.447793	-0.394851	0.071017
C	-2.522092	-0.418776	0.182048
C	3.906278	-0.798981	0.231810
C	-1.405889	-1.376626	-0.145586
H	-0.012656	0.477174	1.163997
H	0.409373	2.134217	1.457412
H	0.410831	0.878142	-1.328649
H	0.835497	2.528282	-0.939250
H	-1.970776	2.015483	1.446184
H	-1.479261	2.904219	0.026816
H	2.866994	1.272133	-1.206947
H	2.728528	1.700370	0.481294
H	-1.924186	0.909692	-1.406718
H	-3.315172	1.442855	-0.504927
H	1.973218	-1.012970	-0.696628
H	1.915015	-0.605421	1.002798
H	-3.426149	-0.862579	-0.247765
H	-2.686226	-0.378390	1.260256
H	4.005759	-1.849976	0.505134
H	4.396700	-0.210251	1.009169
H	4.463863	-0.646678	-0.693843
H	-0.386329	-2.766483	0.599963

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	H29	0.966735
O1	C11	1.337446
O2	C11	1.201366
C3	H12	1.094139
C3	C5	1.526618
C3	H13	1.094976
C3	C4	1.525468
C4	H14	1.092816
C4	C6	1.526868
C4	H15	1.094831
C5	H16	1.094651
C5	C7	1.528249
C5	H17	1.094491
C6	H19	1.096032
C6	H18	1.094477
C6	C8	1.525402
C7	H20	1.091707
C7	H21	1.092120
C7	C9	1.529737
C8	C10	1.521957
C8	H22	1.093879
C8	H23	1.093804
C9	H25	1.091377
C9	C11	1.506894
C9	H24	1.094997
C10	H26	1.090501
C10	H27	1.091514
C10	H28	1.091298

Total SCF energy

	Value	Units
Total Energy	-504.34137226	Eh
Nuclear Repulsion	663.34976876	Eh
Electronic Energy	-1167.69114102	Eh
One Electron Energy	-1999.67949892	Eh
Two Electron Energy	831.98835789	Eh
Potential Energy	-1006.31144369	Eh
Kinetic Energy	501.97007143	Eh
Virial Ratio	2.00472399
Dispersion correction	-0.012230190	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.43726	-8.74774	-0.31048
y	7.66895	-7.61024	0.05871
z	1.80575	-1.29394	0.51181
μ [Debye]			1.52887

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34137226	Eh
Final Single Point Energy	-504.35360245
Nuclear Repulsion	663.34976876	Eh
Dispersion correction	-0.012230190	Eh

Report data

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