pelargonic-acid_CONF66_gas

Title:	pelargonic-acid_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379150
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_CONF66_gas
O	-4.191590	-1.383089	0.941980
O	-4.000639	-2.086292	-1.164605
C	1.144137	-0.032365	0.326090
C	2.200105	1.058972	0.205340
C	-0.241494	0.417752	-0.117236
C	3.579486	0.599617	0.662642
C	-1.291112	-0.676695	0.024470
C	4.648337	1.688298	0.627868
C	-2.677090	-0.212633	-0.434006
C	4.978549	2.188942	-0.771874
C	-3.690167	-1.316193	-0.298491
H	1.450353	-0.900927	-0.266562
H	1.097733	-0.378598	1.364209
H	2.241694	1.402147	-0.832844
H	1.893814	1.928173	0.798148
H	-0.545714	1.291568	0.468721
H	-0.200641	0.751586	-1.159358
H	3.501157	0.212987	1.683558
H	3.903710	-0.245930	0.046066
H	-1.339380	-1.002066	1.067159
H	-0.991391	-1.550012	-0.561470
H	5.559667	1.302143	1.091496
H	4.328019	2.528531	1.251613
H	-2.637794	0.085598	-1.482055
H	-2.985043	0.654575	0.153762
H	4.121996	2.663665	-1.251069
H	5.303437	1.370269	-1.416676
H	5.782616	2.924831	-0.747585
H	-4.798453	-2.134075	0.979430

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	0.966264
O1	C11	1.339652
O2	C11	1.199833
C3	C4	1.523373
C3	H12	1.095173
C3	H13	1.095318
C3	C5	1.522865
C4	H14	1.094223
C4	C6	1.524081
C4	H15	1.095786
C5	H16	1.095194
C5	H17	1.095049
C5	C7	1.523021
C6	H18	1.094481
C6	H19	1.095553
C6	C8	1.526066
C7	H20	1.093342
C7	H21	1.093545
C7	C9	1.531825
C8	H23	1.094373
C8	C10	1.522814
C8	H22	1.092973
C9	H24	1.090364
C9	H25	1.091951
C9	C11	1.504172
C10	H28	1.090251
C10	H26	1.090263
C10	H27	1.091580

Total SCF energy

	Value	Units
Total Energy	-504.34346629	Eh
Nuclear Repulsion	597.17071680	Eh
Electronic Energy	-1101.51418308	Eh
One Electron Energy	-1867.07234604	Eh
Two Electron Energy	765.55816295	Eh
Potential Energy	-1006.33111651	Eh
Kinetic Energy	501.98765023	Eh
Virial Ratio	2.00469298
Dispersion correction	-0.009179061	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.11262	-23.75574	0.35688
y	10.16679	-9.75874	0.40805
z	1.07415	-0.47673	0.59742
μ [Debye]			2.05049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34346629	Eh
Final Single Point Energy	-504.35264535
Nuclear Repulsion	597.1707168	Eh
Dispersion correction	-0.009179061	Eh

Report data

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