pelargonic-acid_CONF52_water

Title:	pelargonic-acid_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379000
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_CONF52_water
O	-2.787994	-2.414635	0.428466
O	-3.292327	-1.542446	-1.559887
C	0.719657	0.890251	0.299090
C	1.740738	1.106328	-0.811862
C	-0.652618	0.500726	-0.235426
C	3.115574	1.556189	-0.327544
C	-1.683214	0.301074	0.868325
C	3.863493	0.515245	0.497254
C	-3.070488	-0.078472	0.342003
C	5.265177	0.969897	0.874773
C	-3.072024	-1.394489	-0.379311
H	1.066455	0.112439	0.986062
H	0.632351	1.806354	0.893488
H	1.847451	0.182521	-1.390881
H	1.348406	1.854883	-1.507316
H	-1.009076	1.273481	-0.924573
H	-0.552366	-0.414262	-0.829476
H	3.726689	1.818821	-1.196946
H	3.011815	2.476384	0.257740
H	-1.788067	1.228184	1.436505
H	-1.332897	-0.452741	1.577334
H	3.923263	-0.418076	-0.071336
H	3.303524	0.281945	1.406681
H	-3.432196	0.687316	-0.343994
H	-3.775372	-0.136582	1.175166
H	5.868774	1.168279	-0.012877
H	5.786822	0.215725	1.465356
H	5.238504	1.888086	1.464510
H	-2.774245	-3.243781	-0.074275

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	0.969753
O1	C11	1.331869
O2	C11	1.210035
C3	C4	1.524306
C3	H12	1.094162
C3	C5	1.523344
C3	H13	1.095525
C4	C6	1.525488
C4	H15	1.094493
C4	H14	1.095477
C5	C7	1.523238
C5	H16	1.095051
C5	H17	1.095513
C6	H18	1.094668
C6	H19	1.095483
C6	C8	1.524217
C7	C9	1.531535
C7	H20	1.092408
C7	H21	1.092544
C8	C10	1.521166
C8	H22	1.094511
C8	H23	1.093184
C9	H24	1.089888
C9	H25	1.092886
C9	C11	1.500732
C10	H27	1.090723
C10	H26	1.091608
C10	H28	1.091592

Solvation input


CPCM Dielectric	-0.02116008Eh
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	-504.35168072	Eh
Nuclear Repulsion	613.10003162	Eh
Electronic Energy	-1117.45171234	Eh
One Electron Energy	-1899.12845415	Eh
Two Electron Energy	781.67674181	Eh
Potential Energy	-1006.30353160	Eh
Kinetic Energy	501.95185089	Eh
Virial Ratio	2.00478100
Dispersion correction	-0.009659039	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.82825	-19.52484	0.30340
y	9.67985	-9.64685	0.03300
z	4.05099	-2.99727	1.05371
μ [Debye]			2.78841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.35168072	Eh
Final Single Point Energy	-504.36133975
CPCM Dielectric	-0.02116008	Eh
Nuclear Repulsion	613.10003162	Eh
Dispersion correction	-0.009659039	Eh

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