pelargonic-acid_CONF11_water

Title:	pelargonic-acid_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379060
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_CONF11_water
O	-3.382241	-2.817705	0.458416
O	-4.223059	-1.157955	-0.770961
C	0.695202	0.516047	-0.213781
C	1.866925	1.402512	0.189388
C	-0.650567	1.208337	-0.034508
C	3.222085	0.729013	0.019246
C	-1.852049	0.405349	-0.522578
C	4.390799	1.624269	0.411299
C	-2.059304	-0.883150	0.257723
C	5.741113	0.945772	0.237457
C	-3.328177	-1.604647	-0.090513
H	0.810577	0.214429	-1.260587
H	0.726590	-0.406606	0.374091
H	1.843185	2.323215	-0.403548
H	1.744160	1.711250	1.233095
H	-0.791569	1.461938	1.021469
H	-0.631176	2.159749	-0.574052
H	3.251078	-0.187170	0.619097
H	3.342806	0.412637	-1.022471
H	-1.731835	0.176786	-1.585226
H	-2.744654	1.028599	-0.438480
H	4.271453	1.940045	1.452060
H	4.361962	2.539298	-0.187972
H	-2.092258	-0.672124	1.332897
H	-1.222847	-1.572296	0.120923
H	5.815281	0.047110	0.852695
H	6.561825	1.605580	0.521641
H	5.904318	0.647055	-0.799625
H	-4.225445	-3.245003	0.242089

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	0.969729
O1	C11	1.332575
O2	C11	1.209693
C3	H13	1.094471
C3	C5	1.523975
C3	C4	1.523581
C3	H12	1.095485
C4	H14	1.095368
C4	H15	1.095315
C4	C6	1.522829
C5	H16	1.095118
C5	C7	1.525307
C5	H17	1.093923
C6	H18	1.095469
C6	H19	1.095373
C6	C8	1.523510
C7	H20	1.093578
C7	H21	1.091905
C7	C9	1.520544
C8	H23	1.094183
C8	H22	1.094140
C8	C10	1.521160
C9	H24	1.096183
C9	C11	1.500622
C9	H25	1.092381
C10	H26	1.091610
C10	H28	1.091516
C10	H27	1.090722

Solvation input


CPCM Dielectric	-0.02125389Eh
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	-504.35298441	Eh
Nuclear Repulsion	599.90261456	Eh
Electronic Energy	-1104.25559897	Eh
One Electron Energy	-1872.68821209	Eh
Two Electron Energy	768.43261312	Eh
Potential Energy	-1006.30266336	Eh
Kinetic Energy	501.94967895	Eh
Virial Ratio	2.00478794
Dispersion correction	-0.009133801	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.51076	-22.81217	0.69860
y	9.62122	-10.02338	-0.40217
z	1.44819	-0.82566	0.62253
μ [Debye]			2.58880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.35298441	Eh
Final Single Point Energy	-504.36211821
CPCM Dielectric	-0.02125389	Eh
Nuclear Repulsion	599.90261456	Eh
Dispersion correction	-0.009133801	Eh

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