pelargonic-acid_CONF123_gas

Title:	pelargonic-acid_CONF123_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379207
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_CONF123_gas
O	-3.859238	-2.737666	0.301863
O	-4.135496	-0.714459	-0.590991
C	0.608785	1.526841	-0.263282
C	2.061450	1.774221	0.133928
C	0.062293	0.164489	0.147888
C	3.062241	0.858628	-0.564083
C	-1.415844	0.007415	-0.187539
C	4.521515	1.235095	-0.319807
C	-1.959446	-1.348284	0.231880
C	4.965973	1.092205	1.130023
C	-3.421948	-1.529408	-0.075754
H	-0.016687	2.305055	0.184644
H	0.504034	1.646030	-1.347041
H	2.315600	2.813366	-0.098937
H	2.155895	1.678163	1.220022
H	0.631506	-0.632502	-0.340742
H	0.211689	0.025533	1.224641
H	2.905388	-0.178926	-0.252442
H	2.867369	0.882957	-1.641269
H	-1.565791	0.147696	-1.260826
H	-1.989021	0.799457	0.300398
H	4.688896	2.263843	-0.653726
H	5.157622	0.608401	-0.950283
H	-1.813945	-1.508828	1.305149
H	-1.404387	-2.156869	-0.254621
H	6.026588	1.318907	1.241172
H	4.809003	0.074043	1.490852
H	4.421162	1.763767	1.793918
H	-4.797963	-2.798760	0.081745

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	0.966121
O1	C11	1.339293
O2	C11	1.199484
C3	C4	1.526174
C3	H12	1.094290
C3	C5	1.524374
C3	H13	1.095314
C4	H15	1.094416
C4	H14	1.094824
C4	C6	1.525488
C5	C7	1.523835
C5	H17	1.095913
C5	H16	1.094512
C6	C8	1.526722
C6	H19	1.094941
C6	H18	1.094642
C7	H20	1.092752
C7	H21	1.092678
C7	C9	1.519650
C8	H22	1.094459
C8	C10	1.523144
C8	H23	1.093105
C9	H24	1.094921
C9	C11	1.505442
C9	H25	1.094798
C10	H27	1.091554
C10	H26	1.090253
C10	H28	1.090216

Total SCF energy

	Value	Units
Total Energy	-504.34358301	Eh
Nuclear Repulsion	603.85196395	Eh
Electronic Energy	-1108.19554697	Eh
One Electron Energy	-1880.55594097	Eh
Two Electron Energy	772.36039400	Eh
Potential Energy	-1006.32574441	Eh
Kinetic Energy	501.98216140	Eh
Virial Ratio	2.00470419
Dispersion correction	-0.009436915	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.50989	-23.08161	0.42829
y	8.51454	-8.91185	-0.39731
z	1.88699	-1.63941	0.24758
μ [Debye]			1.61276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34358301	Eh
Final Single Point Energy	-504.35301993
Nuclear Repulsion	603.85196395	Eh
Dispersion correction	-0.009436915	Eh

Report data

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