pelargonic-acid_CONF16_gas

Title:	pelargonic-acid_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379198
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_CONF16_gas
O	-2.703066	-2.652643	0.589951
O	-2.918008	-1.484924	-1.295573
C	0.322895	0.827138	0.275519
C	1.661329	0.975046	-0.436737
C	-0.864923	0.988163	-0.666269
C	2.860491	0.787253	0.483012
C	-2.226921	0.972567	0.022690
C	4.196774	0.941648	-0.231588
C	-2.554597	-0.308235	0.778657
C	5.390428	0.736262	0.689580
C	-2.735903	-1.511100	-0.109598
H	0.290409	-0.152682	0.763282
H	0.256116	1.567297	1.081159
H	1.716429	0.250406	-1.256330
H	1.714564	1.962833	-0.907127
H	-0.766268	1.940083	-1.196658
H	-0.830900	0.215228	-1.437935
H	2.804339	1.507138	1.307006
H	2.810456	-0.203636	0.947631
H	-3.006396	1.161004	-0.717742
H	-2.274449	1.801966	0.733997
H	4.251524	1.935039	-0.687046
H	4.247885	0.229170	-1.060555
H	-3.492794	-0.181281	1.329922
H	-1.806320	-0.530864	1.542188
H	5.381759	-0.261196	1.132220
H	5.387005	1.456985	1.509029
H	6.334095	0.850300	0.155784
H	-2.858880	-3.384177	-0.021765

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	0.966238
O1	C11	1.339241
O2	C11	1.200160
C3	H12	1.094996
C3	C4	1.523349
C3	H13	1.096061
C3	C5	1.524403
C4	H15	1.095365
C4	C6	1.522890
C4	H14	1.095387
C5	H17	1.092728
C5	C7	1.526416
C5	H16	1.094165
C6	H19	1.095553
C6	C8	1.523202
C6	H18	1.095606
C7	H21	1.093672
C7	H20	1.091480
C7	C9	1.522929
C8	H22	1.094196
C8	H23	1.094268
C8	C10	1.521691
C9	H25	1.091999
C9	H24	1.095547
C9	C11	1.506238
C10	H28	1.090161
C10	H26	1.091296
C10	H27	1.091307

Total SCF energy

	Value	Units
Total Energy	-504.34436294	Eh
Nuclear Repulsion	615.35907090	Eh
Electronic Energy	-1119.70343384	Eh
One Electron Energy	-1903.63552797	Eh
Two Electron Energy	783.93209414	Eh
Potential Energy	-1006.32816808	Eh
Kinetic Energy	501.98380515	Eh
Virial Ratio	2.00470246
Dispersion correction	-0.009596394	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.50314	-18.40871	0.09443
y	9.79463	-9.81003	-0.01540
z	2.83395	-2.26134	0.57261
μ [Debye]			1.47564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34436294	Eh
Final Single Point Energy	-504.35395933
Nuclear Repulsion	615.3590709	Eh
Dispersion correction	-0.009596394	Eh

Report data

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