pelargonic-acid_CONF62_water

Title:	pelargonic-acid_CONF62_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378996
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_CONF62_water
O	-3.841244	-1.696234	-1.346039
O	-3.673524	-2.491740	0.730961
C	1.018034	0.662579	-0.128587
C	1.805834	1.932243	0.171166
C	-0.463155	0.790390	0.200879
C	3.273468	1.867149	-0.239864
C	-1.241572	-0.480731	-0.107525
C	4.105067	0.862529	0.548911
C	-2.730802	-0.337829	0.226059
C	5.577428	0.897803	0.168454
C	-3.465559	-1.609693	-0.071143
H	1.131364	0.411127	-1.188952
H	1.434861	-0.180787	0.430176
H	1.330408	2.771735	-0.345831
H	1.738592	2.159237	1.240847
H	-0.583046	1.042758	1.259558
H	-0.892562	1.624521	-0.363693
H	3.340021	1.632491	-1.308134
H	3.718555	2.860262	-0.121650
H	-0.821762	-1.314437	0.461988
H	-1.124427	-0.732024	-1.165074
H	3.718690	-0.148680	0.396006
H	3.998947	1.070079	1.618468
H	-3.157984	0.485242	-0.349534
H	-2.850924	-0.107704	1.285211
H	6.008936	1.884603	0.347637
H	5.719560	0.665330	-0.888676
H	6.158691	0.176007	0.743729
H	-4.267728	-2.551786	-1.510955

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	0.970080
O1	C11	1.331912
O2	C11	1.210218
C3	H12	1.095649
C3	C5	1.522762
C3	H13	1.094179
C3	C4	1.523984
C4	H15	1.095566
C4	C6	1.525494
C4	H14	1.094560
C5	H16	1.094927
C5	H17	1.094946
C5	C7	1.522102
C6	H18	1.095762
C6	H19	1.094692
C6	C8	1.524134
C7	C9	1.532810
C7	H20	1.093458
C7	H21	1.093289
C8	H23	1.094665
C8	C10	1.521131
C8	H22	1.093257
C9	H25	1.090500
C9	H24	1.091438
C9	C11	1.498611
C10	H27	1.091682
C10	H28	1.090778
C10	H26	1.091824

Solvation input


CPCM Dielectric	-0.02095344Eh
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	-504.35159147	Eh
Nuclear Repulsion	599.58961913	Eh
Electronic Energy	-1103.94121060	Eh
One Electron Energy	-1871.98414768	Eh
Two Electron Energy	768.04293708	Eh
Potential Energy	-1006.30467149	Eh
Kinetic Energy	501.95308003	Eh
Virial Ratio	2.00477836
Dispersion correction	-0.009218084	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.05373	-22.78843	0.26530
y	10.97018	-10.28449	0.68570
z	0.50568	-1.29478	-0.78910
μ [Debye]			2.74142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.35159147	Eh
Final Single Point Energy	-504.36080955
CPCM Dielectric	-0.02095344	Eh
Nuclear Repulsion	599.58961913	Eh
Dispersion correction	-0.009218084	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License