pelargonic-acid_CONF21_water

Title:	pelargonic-acid_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379039
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_CONF21_water
O	-4.390253	-2.005513	0.104014
O	-2.473076	-2.463625	-0.938643
C	0.533692	1.775067	0.028531
C	1.713567	0.870314	0.364508
C	-0.810963	1.271050	0.542559
C	3.050480	1.448910	-0.079667
C	-1.267224	-0.026117	-0.113509
C	4.236954	0.552340	0.249103
C	-2.653206	-0.437330	0.353953
C	5.565756	1.143042	-0.196678
C	-3.131315	-1.730473	-0.237626
H	0.721291	2.769035	0.446291
H	0.477109	1.910581	-1.057280
H	1.735443	0.693177	1.445773
H	1.578638	-0.111822	-0.099334
H	-0.756242	1.131645	1.627847
H	-1.568617	2.042608	0.375087
H	3.025581	1.633754	-1.159414
H	3.197134	2.428034	0.389802
H	-0.555370	-0.824707	0.105870
H	-1.267022	0.101524	-1.199991
H	4.094240	-0.424707	-0.222659
H	4.262316	0.366280	1.327218
H	-3.387834	0.339634	0.123077
H	-2.675322	-0.544526	1.443809
H	5.583168	1.309019	-1.275729
H	6.401953	0.486337	0.047238
H	5.753962	2.104896	0.284575
H	-4.660530	-2.852428	-0.283407

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	1.333150
O1	H29	0.969747
O2	C11	1.209221
C3	H12	1.094390
C3	C4	1.524324
C3	H13	1.095697
C3	C5	1.525239
C4	H14	1.095897
C4	H15	1.094507
C4	C6	1.522958
C5	C7	1.523562
C5	H17	1.094252
C5	H16	1.095572
C6	H18	1.095738
C6	H19	1.095715
C6	C8	1.523039
C7	H21	1.093954
C7	C9	1.519396
C7	H20	1.092067
C8	C10	1.520975
C8	H23	1.094346
C8	H22	1.094325
C9	H25	1.095338
C9	C11	1.500258
C9	H24	1.093917
C10	H28	1.091874
C10	H26	1.091880
C10	H27	1.090863

Solvation input


CPCM Dielectric	-0.02105641Eh
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	-504.35298973	Eh
Nuclear Repulsion	602.58143271	Eh
Electronic Energy	-1106.93442243	Eh
One Electron Energy	-1878.21914179	Eh
Two Electron Energy	771.28471936	Eh
Potential Energy	-1006.30187882	Eh
Kinetic Energy	501.94888910	Eh
Virial Ratio	2.00478953
Dispersion correction	-0.009167646	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.57968	-21.19328	-0.61360
y	11.75729	-11.19905	0.55824
z	2.17075	-1.55967	0.61108
μ [Debye]			2.61885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.35298973	Eh
Final Single Point Energy	-504.36215737
CPCM Dielectric	-0.02105641	Eh
Nuclear Repulsion	602.58143271	Eh
Dispersion correction	-0.009167646	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License