pelargonic-acid_CONF367_water

Title:	pelargonic-acid_CONF367_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379014
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_CONF367_water
O	-4.165483	-1.357554	0.095834
O	-2.628490	-2.864349	-0.489826
C	0.836107	0.732007	0.223192
C	1.803233	1.865832	0.543553
C	-0.528634	1.243389	-0.221352
C	3.138948	1.404411	1.119459
C	-1.497842	0.155358	-0.668090
C	3.972909	0.516076	0.199920
C	-1.908994	-0.784339	0.473464
C	4.378549	1.192249	-1.101518
C	-2.909875	-1.788446	-0.011559
H	1.251037	0.094868	-0.564910
H	0.730944	0.093664	1.106662
H	1.968802	2.464938	-0.357801
H	1.330411	2.540817	1.264058
H	-0.984418	1.823420	0.588024
H	-0.392473	1.940745	-1.053404
H	3.731014	2.285520	1.387142
H	2.952336	0.870045	2.056453
H	-1.046911	-0.429861	-1.474239
H	-2.392160	0.624497	-1.085031
H	3.431788	-0.408208	-0.022229
H	4.873279	0.209337	0.738971
H	-2.327899	-0.199243	1.294091
H	-1.042191	-1.325309	0.852919
H	3.517130	1.417746	-1.732010
H	5.047768	0.557653	-1.684290
H	4.901571	2.132216	-0.911780
H	-4.775595	-2.014181	-0.275493

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	1.331823
O1	H29	0.970196
O2	C11	1.210572
C3	H12	1.095088
C3	C4	1.524311
C3	C5	1.523696
C3	H13	1.095016
C4	C6	1.526012
C4	H15	1.094666
C4	H14	1.094888
C5	H16	1.095109
C5	C7	1.524057
C5	H17	1.094146
C6	H18	1.094783
C6	C8	1.526493
C6	H19	1.094682
C7	H21	1.092582
C7	H20	1.093479
C7	C9	1.534673
C8	H22	1.093830
C8	H23	1.093312
C8	C10	1.521675
C9	H24	1.091443
C9	C11	1.498413
C9	H25	1.089946
C10	H27	1.090958
C10	H26	1.091060
C10	H28	1.092287

Solvation input


CPCM Dielectric	-0.02115137Eh
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	-504.34974383	Eh
Nuclear Repulsion	615.46939004	Eh
Electronic Energy	-1119.81913386	Eh
One Electron Energy	-1903.75076549	Eh
Two Electron Energy	783.93163163	Eh
Potential Energy	-1006.29694054	Eh
Kinetic Energy	501.94719671	Eh
Virial Ratio	2.00478645
Dispersion correction	-0.010012070	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.41774	-19.71054	-0.29280
y	11.86208	-10.87351	0.98857
z	0.05832	0.25042	0.30875
μ [Debye]			2.73561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34974383	Eh
Final Single Point Energy	-504.3597559
CPCM Dielectric	-0.02115137	Eh
Nuclear Repulsion	615.46939004	Eh
Dispersion correction	-0.010012070	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License