pelargonic-acid_CONF99_gas

Title:	pelargonic-acid_CONF99_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379136
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_CONF99_gas
O	-3.408009	-2.643488	0.474567
O	-2.365455	-2.008697	-1.391357
C	0.212055	2.391773	0.037207
C	1.467048	1.849596	-0.643428
C	-0.635906	1.353007	0.767975
C	2.452009	1.176890	0.304531
C	-1.138385	0.227447	-0.127889
C	3.726672	0.713515	-0.389817
C	-2.069984	-0.711508	0.619488
C	4.715796	0.057381	0.562544
C	-2.605484	-1.833396	-0.229368
H	0.502816	3.169848	0.749686
H	-0.409422	2.889232	-0.713729
H	1.190760	1.149231	-1.437700
H	1.971258	2.679226	-1.148585
H	-0.072181	0.931100	1.606150
H	-1.492610	1.863731	1.219389
H	2.709995	1.870418	1.113075
H	1.980690	0.314951	0.788660
H	-0.296960	-0.341847	-0.529163
H	-1.656010	0.648290	-0.993930
H	4.202834	1.567242	-0.881428
H	3.467323	0.013081	-1.189379
H	-2.922211	-0.162194	1.033250
H	-1.565126	-1.148080	1.487540
H	5.023363	0.746648	1.350661
H	5.616418	-0.270576	0.043093
H	4.278710	-0.817830	1.046365
H	-3.721297	-3.340736	-0.116291

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	0.966135
O1	C11	1.340082
O2	C11	1.199401
C3	C4	1.527163
C3	H12	1.094335
C3	C5	1.527120
C3	H13	1.094351
C4	H14	1.094401
C4	C6	1.523584
C4	H15	1.094394
C5	H16	1.094682
C5	H17	1.094786
C5	C7	1.523792
C6	H18	1.096030
C6	C8	1.523680
C6	H19	1.095199
C7	H21	1.093193
C7	H20	1.092297
C7	C9	1.519238
C8	C10	1.521798
C8	H23	1.094152
C8	H22	1.094194
C9	H24	1.095096
C9	H25	1.094984
C9	C11	1.505307
C10	H28	1.091385
C10	H26	1.091245
C10	H27	1.090186

Total SCF energy

	Value	Units
Total Energy	-504.34382384	Eh
Nuclear Repulsion	617.66454330	Eh
Electronic Energy	-1122.00836714	Eh
One Electron Energy	-1908.20009217	Eh
Two Electron Energy	786.19172503	Eh
Potential Energy	-1006.32626883	Eh
Kinetic Energy	501.98244499	Eh
Virial Ratio	2.00470411
Dispersion correction	-0.009803267	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.54494	-17.64254	-0.09760
y	10.94660	-10.81280	0.13379
z	3.24365	-2.66328	0.58037
μ [Debye]			1.53407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34382384	Eh
Final Single Point Energy	-504.35362711
Nuclear Repulsion	617.6645433	Eh
Dispersion correction	-0.009803267	Eh

Report data

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