pelargonic-acid_CONF5_gas

Title:	pelargonic-acid_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379153
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_CONF5_gas
O	-2.180481	-2.437340	0.724223
O	-2.159231	-1.630941	-1.351956
C	0.052192	0.658419	-0.106026
C	1.396025	1.310264	0.196369
C	-1.118625	1.607799	0.120168
C	2.578928	0.370894	0.001322
C	-2.488347	1.070309	-0.285452
C	3.922848	1.026314	0.293415
C	-2.902604	-0.205923	0.442066
C	5.100426	0.084522	0.087940
C	-2.364481	-1.468412	-0.180707
H	0.042311	0.297978	-1.138901
H	-0.055143	-0.228953	0.527355
H	1.523321	2.190144	-0.443499
H	1.396537	1.685829	1.225646
H	-1.145312	1.895853	1.177023
H	-0.936893	2.533337	-0.434815
H	2.456195	-0.506952	0.645017
H	2.575561	-0.009053	-1.026034
H	-2.522422	0.898665	-1.363258
H	-3.232625	1.841758	-0.076533
H	3.927493	1.399956	1.321879
H	4.042659	1.906299	-0.345616
H	-3.993399	-0.305094	0.415853
H	-2.634541	-0.163199	1.499893
H	5.025109	-0.790340	0.735964
H	6.049866	0.574059	0.305801
H	5.144497	-0.275041	-0.941407
H	-1.881237	-3.228811	0.257232

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	C11	1.338498
O1	H29	0.966465
O2	C11	1.200153
C3	H12	1.094005
C3	C4	1.523887
C3	C5	1.524237
C3	H13	1.095501
C4	H14	1.095365
C4	H15	1.095655
C4	C6	1.523062
C5	H16	1.095733
C5	C7	1.526290
C5	H17	1.094373
C6	H19	1.095368
C6	H18	1.095454
C6	C8	1.523488
C7	H21	1.092122
C7	H20	1.091920
C7	C9	1.526322
C8	H22	1.094243
C8	H23	1.094116
C8	C10	1.521802
C9	H25	1.092099
C9	H24	1.095607
C9	C11	1.507084
C10	H26	1.091325
C10	H27	1.090205
C10	H28	1.091230

Total SCF energy

	Value	Units
Total Energy	-504.34339153	Eh
Nuclear Repulsion	625.69393820	Eh
Electronic Energy	-1130.03732973	Eh
One Electron Energy	-1924.33388181	Eh
Two Electron Energy	794.29655208	Eh
Potential Energy	-1006.32404526	Eh
Kinetic Energy	501.98065373	Eh
Virial Ratio	2.00470683
Dispersion correction	-0.010029778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.10136	-15.19444	-0.09308
y	9.24746	-9.15053	0.09693
z	2.27814	-1.69771	0.58042
μ [Debye]			1.51435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34339153	Eh
Final Single Point Energy	-504.35342131
Nuclear Repulsion	625.6939382	Eh
Dispersion correction	-0.010029778	Eh

Report data

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