pelargonic-acid_CONF279_gas

Title:	pelargonic-acid_CONF279_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379172
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_CONF279_gas
O	-3.161115	-2.689285	0.418292
O	-3.142063	-1.039202	-1.078345
C	0.674888	1.198166	-1.245473
C	1.366899	2.146395	-0.266757
C	-0.032814	0.006226	-0.606989
C	2.391309	1.492496	0.657396
C	-1.128876	0.399905	0.376814
C	3.546327	0.811517	-0.066740
C	-1.874718	-0.791135	0.959676
C	4.591266	0.255811	0.890219
C	-2.773536	-1.488703	-0.028371
H	-0.053675	1.769088	-1.828871
H	1.402825	0.825942	-1.971320
H	1.861607	2.935565	-0.841418
H	0.616571	2.657961	0.342812
H	-0.463248	-0.602038	-1.405711
H	0.696019	-0.634870	-0.098906
H	2.795761	2.259542	1.325372
H	1.898022	0.766247	1.312756
H	-1.837390	1.074095	-0.110530
H	-0.694934	0.961090	1.208200
H	4.016431	1.526282	-0.749558
H	3.167710	0.000573	-0.695000
H	-2.511279	-0.469528	1.791312
H	-1.180525	-1.516863	1.391737
H	5.409204	-0.227905	0.355870
H	4.156244	-0.484922	1.563382
H	5.022748	1.044865	1.508307
H	-3.761603	-3.072555	-0.234622

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	1.338328
O1	H29	0.966322
O2	C11	1.200129
C3	H13	1.093296
C3	C4	1.528366
C3	H12	1.094125
C3	C5	1.526180
C4	C6	1.526780
C4	H14	1.094422
C4	H15	1.093740
C5	C7	1.524534
C5	H16	1.092344
C5	H17	1.095605
C6	H18	1.094593
C6	H19	1.095567
C6	C8	1.523867
C7	H21	1.092903
C7	H20	1.092716
C7	C9	1.521376
C8	H23	1.093477
C8	C10	1.521998
C8	H22	1.094590
C9	H24	1.095564
C9	C11	1.506888
C9	H25	1.093280
C10	H26	1.090198
C10	H27	1.091365
C10	H28	1.091245

Total SCF energy

	Value	Units
Total Energy	-504.34250048	Eh
Nuclear Repulsion	629.74842879	Eh
Electronic Energy	-1134.09092928	Eh
One Electron Energy	-1932.40872321	Eh
Two Electron Energy	798.31779393	Eh
Potential Energy	-1006.32458706	Eh
Kinetic Energy	501.98208657	Eh
Virial Ratio	2.00470219
Dispersion correction	-0.010585498	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.06368	-18.89075	0.17294
y	8.46453	-8.67525	-0.21073
z	2.63731	-2.14263	0.49468
μ [Debye]			1.43565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34250048	Eh
Final Single Point Energy	-504.35308598
Nuclear Repulsion	629.74842879	Eh
Dispersion correction	-0.010585498	Eh

Report data

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