pelargonic-acid_CONF2_water

Title:	pelargonic-acid_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379041
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_CONF2_water
O	-3.855431	-2.090874	-1.011553
O	-2.737538	-2.087528	0.916603
C	0.610038	0.929745	0.378020
C	1.908908	0.578609	-0.335752
C	-0.612432	0.290113	-0.264914
C	3.137963	1.207593	0.305717
C	-1.913975	0.643776	0.443319
C	4.436995	0.856753	-0.407919
C	-3.135761	0.005714	-0.202229
C	5.657409	1.490903	0.240694
C	-3.198221	-1.484579	-0.025946
H	0.675015	0.615797	1.425309
H	0.486329	2.018022	0.393294
H	2.027242	-0.510291	-0.354807
H	1.843591	0.895134	-1.382398
H	-0.679153	0.604029	-1.311938
H	-0.478917	-0.796485	-0.281000
H	3.020140	2.296597	0.325865
H	3.203867	0.890249	1.352157
H	-2.049009	1.727935	0.427364
H	-1.858151	0.360510	1.497217
H	4.372684	1.173558	-1.453351
H	4.556965	-0.230814	-0.427104
H	-3.187493	0.256113	-1.263316
H	-4.051645	0.405402	0.247084
H	5.583628	2.580014	0.243270
H	6.575425	1.225741	-0.285478
H	5.768139	1.167553	1.277436
H	-3.912170	-3.043275	-0.835653

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	0.970169
O1	C11	1.330767
O2	C11	1.210031
C3	C4	1.523099
C3	H12	1.095262
C3	C5	1.522145
C3	H13	1.095392
C4	H14	1.095477
C4	H15	1.095410
C4	C6	1.522393
C5	H16	1.095105
C5	C7	1.523380
C5	H17	1.094888
C6	H18	1.095545
C6	H19	1.095485
C6	C8	1.523105
C7	H20	1.092652
C7	H21	1.092729
C7	C9	1.522043
C8	H23	1.094332
C8	C10	1.520610
C8	H22	1.094271
C9	C11	1.501982
C9	H24	1.091458
C9	H25	1.095662
C10	H28	1.091627
C10	H26	1.091610
C10	H27	1.090835

Solvation input


CPCM Dielectric	-0.02086429Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-504.35359026	Eh
Nuclear Repulsion	604.11757097	Eh
Electronic Energy	-1108.47116123	Eh
One Electron Energy	-1881.38222878	Eh
Two Electron Energy	772.91106755	Eh
Potential Energy	-1006.30937062	Eh
Kinetic Energy	501.95578036	Eh
Virial Ratio	2.00477693
Dispersion correction	-0.009190879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.51393	-20.95820	-0.44427
y	10.94530	-10.51033	0.43496
z	-0.34439	-0.46995	-0.81434
μ [Debye]			2.60421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.35359026	Eh
Final Single Point Energy	-504.36278114
CPCM Dielectric	-0.02086429	Eh
Nuclear Repulsion	604.11757097	Eh
Dispersion correction	-0.009190879	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License