pelargonic-acid_CONF24_gas

Title:	pelargonic-acid_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379184
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_CONF24_gas
O	-4.283120	-1.851762	0.498237
O	-2.704710	-1.948394	-1.071846
C	0.931748	0.481483	-0.114394
C	2.143819	-0.107641	0.597199
C	-0.389988	-0.071432	0.402979
C	3.486521	0.358925	0.042108
C	-1.595216	0.571131	-0.272116
C	3.747540	1.853171	0.194580
C	-2.931864	0.060871	0.244252
C	5.129478	2.259733	-0.296273
C	-3.256148	-1.343489	-0.194175
H	0.928504	1.570759	-0.007589
H	1.010067	0.282893	-1.188914
H	2.089803	0.133998	1.664605
H	2.094846	-1.199170	0.534388
H	-0.411969	-1.154121	0.252477
H	-0.452000	0.091291	1.485073
H	4.287715	-0.191336	0.545938
H	3.557126	0.085460	-1.016580
H	-1.538022	0.420107	-1.352394
H	-1.557412	1.652164	-0.111530
H	3.634523	2.133557	1.246795
H	2.991962	2.423677	-0.351732
H	-3.746650	0.699881	-0.113107
H	-2.979226	0.116354	1.335356
H	5.915284	1.743665	0.257903
H	5.296653	3.331171	-0.183135
H	5.261080	2.016218	-1.351902
H	-4.466966	-2.736534	0.156125

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	1.338823
O1	H29	0.966262
O2	C11	1.200125
C3	H13	1.095520
C3	C4	1.523991
C3	H12	1.094504
C3	C5	1.523278
C4	H15	1.094431
C4	H14	1.095748
C4	C6	1.525994
C5	H17	1.096016
C5	H16	1.093320
C5	C7	1.523553
C6	H19	1.095714
C6	H18	1.094780
C6	C8	1.524516
C7	H21	1.093549
C7	H20	1.092282
C7	C9	1.521062
C8	H22	1.094781
C8	C10	1.521835
C8	H23	1.093084
C9	C11	1.506521
C9	H25	1.093540
C9	H24	1.095407
C10	H26	1.091297
C10	H27	1.090288
C10	H28	1.091316

Total SCF energy

	Value	Units
Total Energy	-504.34456465	Eh
Nuclear Repulsion	609.08413035	Eh
Electronic Energy	-1113.42869501	Eh
One Electron Energy	-1891.13501154	Eh
Two Electron Energy	777.70631653	Eh
Potential Energy	-1006.32816608	Eh
Kinetic Energy	501.98360143	Eh
Virial Ratio	2.00470327
Dispersion correction	-0.009467538	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.71762	-21.01977	-0.30215
y	10.71014	-10.42142	0.28873
z	1.69306	-1.24961	0.44346
μ [Debye]			1.54885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34456465	Eh
Final Single Point Energy	-504.35403219
Nuclear Repulsion	609.08413035	Eh
Dispersion correction	-0.009467538	Eh

Report data

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