pelargonic-acid_CONF104_gas

Title:	pelargonic-acid_CONF104_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379214
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_CONF104_gas
O	-3.461525	-2.587389	-0.231570
O	-3.578572	-0.368890	-0.399845
C	0.334201	1.612749	-0.924268
C	1.506369	1.854148	0.024378
C	-0.335742	0.245744	-0.809388
C	2.650895	0.859892	-0.127296
C	-0.901261	-0.044262	0.575934
C	3.858875	1.207074	0.734298
C	-1.650715	-1.366218	0.653737
C	4.997864	0.207856	0.593487
C	-2.981460	-1.350463	-0.053711
H	-0.420137	2.387879	-0.759746
H	0.680352	1.745699	-1.953841
H	1.888457	2.864751	-0.150252
H	1.158791	1.850854	1.062444
H	-1.140054	0.199007	-1.547327
H	0.372058	-0.543365	-1.083582
H	2.309417	-0.148772	0.128942
H	2.956685	0.813458	-1.178700
H	-1.561784	0.770044	0.883316
H	-0.089620	-0.074008	1.307108
H	3.550908	1.265944	1.782747
H	4.214766	2.207568	0.470556
H	-1.852668	-1.628225	1.698147
H	-1.042850	-2.186307	0.262031
H	4.682419	-0.795750	0.883804
H	5.848831	0.478365	1.219038
H	5.351697	0.153352	-0.437270
H	-4.326723	-2.515940	-0.655911

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	1.338687
O1	H29	0.966301
O2	C11	1.199932
C3	H12	1.094038
C3	C5	1.526671
C3	C4	1.527148
C3	H13	1.094311
C4	H14	1.094443
C4	H15	1.094716
C4	C6	1.523644
C5	H17	1.094923
C5	H16	1.092546
C5	C7	1.524150
C6	C8	1.523842
C6	H18	1.095294
C6	H19	1.095953
C7	H21	1.092823
C7	H20	1.092643
C7	C9	1.521612
C8	H23	1.094169
C8	H22	1.094328
C8	C10	1.521697
C9	C11	1.507187
C9	H25	1.093380
C9	H24	1.095548
C10	H27	1.090245
C10	H26	1.091336
C10	H28	1.091159

Total SCF energy

	Value	Units
Total Energy	-504.34352416	Eh
Nuclear Repulsion	621.55893849	Eh
Electronic Energy	-1125.90246265	Eh
One Electron Energy	-1916.03092698	Eh
Two Electron Energy	790.12846433	Eh
Potential Energy	-1006.32610188	Eh
Kinetic Energy	501.98257772	Eh
Virial Ratio	2.00470324
Dispersion correction	-0.010090789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.08498	-20.79970	0.28528
y	6.55348	-7.01797	-0.46449
z	1.81790	-1.64662	0.17128
μ [Debye]			1.45233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34352416	Eh
Final Single Point Energy	-504.35361495
Nuclear Repulsion	621.55893849	Eh
Dispersion correction	-0.010090789	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License