pelargonic-acid_CONF259_gas

Title:	pelargonic-acid_CONF259_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379179
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_CONF259_gas
O	-0.879450	-2.144608	-0.231231
O	-2.806203	-2.069301	0.885632
C	0.075407	2.326388	0.401397
C	1.443854	1.821645	-0.054953
C	-1.019344	1.263060	0.446708
C	1.985889	0.668096	0.782786
C	-1.291369	0.609229	-0.902447
C	3.422254	0.277309	0.445334
C	-2.397289	-0.443826	-0.847290
C	3.595560	-0.271340	-0.965324
C	-2.084337	-1.619386	0.040387
H	0.173521	2.768041	1.397542
H	-0.242062	3.140167	-0.258114
H	1.396834	1.529324	-1.107588
H	2.152110	2.655497	-0.013904
H	-0.755496	0.501091	1.186306
H	-1.942626	1.720447	0.814706
H	1.930460	0.942938	1.841433
H	1.345449	-0.212257	0.665129
H	-0.381212	0.157233	-1.300805
H	-1.587296	1.378119	-1.621565
H	3.759853	-0.474424	1.163600
H	4.077884	1.142143	0.586278
H	-2.582916	-0.829168	-1.854837
H	-3.332517	-0.007507	-0.496082
H	4.619161	-0.604885	-1.137352
H	3.368109	0.476359	-1.725579
H	2.936966	-1.124741	-1.137975
H	-0.741184	-2.897388	0.358137

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	1.342158
O1	H29	0.965997
O2	C11	1.199147
C3	C4	1.528289
C3	H12	1.094070
C3	C5	1.526827
C3	H13	1.094522
C4	C6	1.525216
C4	H15	1.094815
C4	H14	1.093482
C5	H16	1.094174
C5	H17	1.094109
C5	C7	1.523716
C6	H18	1.095146
C6	C8	1.526346
C6	H19	1.095001
C7	H20	1.091501
C7	H21	1.093570
C7	C9	1.528079
C8	C10	1.523485
C8	H22	1.093152
C8	H23	1.094374
C9	H24	1.094576
C9	H25	1.090125
C9	C11	1.505938
C10	H27	1.090310
C10	H26	1.090232
C10	H28	1.091718

Total SCF energy

	Value	Units
Total Energy	-504.34128261	Eh
Nuclear Repulsion	647.37543706	Eh
Electronic Energy	-1151.71671967	Eh
One Electron Energy	-1967.53820269	Eh
Two Electron Energy	815.82148302	Eh
Potential Energy	-1006.32213151	Eh
Kinetic Energy	501.98084890	Eh
Virial Ratio	2.00470224
Dispersion correction	-0.011278649	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.24687	-12.70525	0.54162
y	9.71933	-9.42085	0.29848
z	-2.46345	2.01225	-0.45121
μ [Debye]			1.94580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34128261	Eh
Final Single Point Energy	-504.35256126
Nuclear Repulsion	647.37543706	Eh
Dispersion correction	-0.011278649	Eh

Report data

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