pelargonic-acid_CONF41_water

Title:	pelargonic-acid_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379007
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_CONF41_water
O	-4.368353	-1.208154	-0.752572
O	-3.267978	-2.637593	0.559152
C	0.696341	0.454264	0.238314
C	1.861774	1.410751	0.019882
C	-0.658028	1.143611	0.132562
C	3.222864	0.737277	0.129931
C	-1.848066	0.251788	0.466379
C	4.389595	1.694197	-0.078500
C	-2.041635	-0.889381	-0.541082
C	5.743356	1.010698	0.036127
C	-3.260797	-1.686626	-0.189457
H	0.763822	-0.361626	-0.488090
H	0.788152	-0.008890	1.226877
H	1.766731	1.878950	-0.965843
H	1.800923	2.225335	0.749742
H	-0.672869	1.999726	0.813611
H	-0.783927	1.554716	-0.874445
H	3.315236	0.265242	1.114157
H	3.286767	-0.074592	-0.602764
H	-2.753713	0.862250	0.494902
H	-1.721273	-0.168345	1.468002
H	4.326605	2.505254	0.653373
H	4.299470	2.165156	-1.062088
H	-1.181476	-1.558775	-0.528579
H	-2.135966	-0.476856	-1.547174
H	5.876005	0.558311	1.020733
H	6.563286	1.713880	-0.115175
H	5.849704	0.217063	-0.705836
H	-5.139736	-1.716390	-0.456101

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	0.970170
O1	C11	1.331433
O2	C11	1.210291
C3	H12	1.094483
C3	C5	1.523384
C3	C4	1.523422
C3	H13	1.095535
C4	H15	1.095420
C4	H14	1.095398
C4	C6	1.522578
C5	C7	1.524130
C5	H17	1.094953
C5	H16	1.094066
C6	H18	1.095468
C6	H19	1.095471
C6	C8	1.523286
C7	H21	1.093543
C7	H20	1.092554
C7	C9	1.534508
C8	H22	1.094267
C8	H23	1.094244
C8	C10	1.520848
C9	H24	1.090008
C9	H25	1.091465
C9	C11	1.498531
C10	H28	1.091639
C10	H26	1.091650
C10	H27	1.090707

Solvation input


CPCM Dielectric	-0.02114353Eh
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	-504.35180336	Eh
Nuclear Repulsion	600.59506082	Eh
Electronic Energy	-1104.94686417	Eh
One Electron Energy	-1874.01114077	Eh
Two Electron Energy	769.06427659	Eh
Potential Energy	-1006.30565860	Eh
Kinetic Energy	501.95385524	Eh
Virial Ratio	2.00477723
Dispersion correction	-0.009239752	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.67612	-22.76642	-0.09030
y	10.83867	-9.88913	0.94954
z	0.21516	-0.77550	-0.56034
μ [Debye]			2.81184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.35180336	Eh
Final Single Point Energy	-504.36104311
CPCM Dielectric	-0.02114353	Eh
Nuclear Repulsion	600.59506082	Eh
Dispersion correction	-0.009239752	Eh

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