pelargonic-acid_CONF125_gas

Title:	pelargonic-acid_CONF125_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379206
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_CONF125_gas
O	-4.045934	-2.209773	0.097538
O	-3.550631	-0.277054	-0.893892
C	0.832560	0.511945	-1.035956
C	1.932426	0.686042	0.005595
C	-0.256735	-0.482809	-0.646506
C	3.049923	1.606594	-0.470925
C	-1.081322	-0.053438	0.562006
C	4.137705	1.864624	0.567892
C	-2.172077	-1.048690	0.929607
C	4.928704	0.622994	0.958401
C	-3.300908	-1.109826	-0.066764
H	0.374577	1.483274	-1.251023
H	1.287101	0.182410	-1.975266
H	1.514525	1.089068	0.933865
H	2.339214	-0.298355	0.258817
H	-0.919819	-0.625253	-1.502684
H	0.200307	-1.458404	-0.445281
H	3.505468	1.185745	-1.374240
H	2.613732	2.563526	-0.774182
H	-1.525539	0.927047	0.374833
H	-0.431191	0.064120	1.431857
H	3.687163	2.307618	1.461417
H	4.827431	2.617143	0.176789
H	-2.617396	-0.782891	1.894557
H	-1.757187	-2.050478	1.067713
H	5.737192	0.870072	1.646823
H	5.376794	0.150464	0.082208
H	4.303960	-0.123605	1.449474
H	-4.772011	-2.178444	-0.539332

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	1.338634
O1	H29	0.966319
O2	C11	1.200005
C3	C4	1.524744
C3	H13	1.094305
C3	C5	1.525703
C3	H12	1.095209
C4	H14	1.094877
C4	H15	1.094822
C4	C6	1.524233
C5	H16	1.092251
C5	C7	1.524731
C5	H17	1.095977
C6	H18	1.095725
C6	H19	1.094507
C6	C8	1.526103
C7	H20	1.092572
C7	H21	1.092305
C7	C9	1.521645
C8	H23	1.093146
C8	H22	1.094358
C8	C10	1.523096
C9	H25	1.093063
C9	H24	1.095485
C9	C11	1.506902
C10	H26	1.090241
C10	H28	1.090352
C10	H27	1.091688

Total SCF energy

	Value	Units
Total Energy	-504.34339191	Eh
Nuclear Repulsion	613.88575480	Eh
Electronic Energy	-1118.22914672	Eh
One Electron Energy	-1900.71101077	Eh
Two Electron Energy	782.48186406	Eh
Potential Energy	-1006.32785442	Eh
Kinetic Energy	501.98446250	Eh
Virial Ratio	2.00469921
Dispersion correction	-0.009766306	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.23575	-22.11553	0.12022
y	5.80002	-6.19045	-0.39043
z	2.74053	-2.33399	0.40654
μ [Debye]			1.46493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34339191	Eh
Final Single Point Energy	-504.35315822
Nuclear Repulsion	613.8857548	Eh
Dispersion correction	-0.009766306	Eh

Report data

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