pelargonic-acid_CONF298_water

Title:	pelargonic-acid_CONF298_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379025
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_CONF298_water
O	-3.666411	-1.270037	0.072633
O	-2.182909	-1.667461	-1.542805
C	0.155166	1.086464	-0.670004
C	1.434114	1.105736	0.157819
C	-1.121295	1.268307	0.146675
C	2.689391	1.050932	-0.704843
C	-1.362268	0.210166	1.220334
C	3.994172	1.145686	0.080025
C	-1.394912	-1.228292	0.692374
C	4.256003	-0.047407	0.988252
C	-2.423189	-1.419350	-0.382713
H	0.201519	1.887591	-1.414156
H	0.106971	0.155475	-1.243617
H	1.456229	2.015913	0.768529
H	1.432078	0.268417	0.861767
H	-1.095863	2.247642	0.633498
H	-1.978646	1.301255	-0.533520
H	2.686999	0.124848	-1.290805
H	2.652429	1.867843	-1.432473
H	-2.298510	0.430411	1.737120
H	-0.581730	0.262048	1.981946
H	3.992354	2.065076	0.673963
H	4.824420	1.243794	-0.624407
H	-1.618207	-1.907703	1.518483
H	-0.422809	-1.514009	0.291794
H	5.231398	0.030219	1.470620
H	4.243707	-0.981580	0.422725
H	3.510969	-0.133623	1.780446
H	-4.301363	-1.367941	-0.654050

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	1.332380
O1	H29	0.969957
O2	C11	1.210416
C3	C4	1.523604
C3	H12	1.094402
C3	H13	1.094575
C3	C5	1.526232
C4	H14	1.096302
C4	H15	1.093915
C4	C6	1.524109
C5	C7	1.526589
C5	H16	1.093956
C5	H17	1.094898
C6	H18	1.095896
C6	C8	1.525598
C6	H19	1.094603
C7	H21	1.091780
C7	H20	1.091845
C7	C9	1.532635
C8	H22	1.094552
C8	H23	1.093234
C8	C10	1.522138
C9	H25	1.089533
C9	H24	1.092665
C9	C11	1.499890
C10	H26	1.090917
C10	H28	1.090908
C10	H27	1.092086

Solvation input


CPCM Dielectric	-0.02089551Eh
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	-504.34992253	Eh
Nuclear Repulsion	636.43799742	Eh
Electronic Energy	-1140.78791995	Eh
One Electron Energy	-1945.86655657	Eh
Two Electron Energy	805.07863661	Eh
Potential Energy	-1006.29731986	Eh
Kinetic Energy	501.94739733	Eh
Virial Ratio	2.00478641
Dispersion correction	-0.010880852	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.90441	-17.20495	-0.30054
y	7.54724	-7.18588	0.36136
z	4.63968	-3.65036	0.98932
μ [Debye]			2.78401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34992253	Eh
Final Single Point Energy	-504.36080339
CPCM Dielectric	-0.02089551	Eh
Nuclear Repulsion	636.43799742	Eh
Dispersion correction	-0.010880852	Eh

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