mcpb_CONF36_gas

Title:	mcpb_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377796
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H13ClO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

28
mcpb_CONF36_gas
Cl	-5.188601	-0.881529	0.864386
O	0.451878	0.495994	0.181509
O	5.956410	-0.590635	-2.016224
O	5.413227	1.140784	-0.718912
C	2.706975	0.349411	-0.518769
C	1.341186	-0.305212	-0.559034
C	3.717733	-0.465456	-1.308972
C	-0.837076	0.117607	0.298166
C	-1.653575	0.977280	1.047832
C	-1.366502	-1.035061	-0.266934
C	-2.988544	0.647910	1.207476
C	-1.082463	2.221619	1.657359
C	-2.709048	-1.348766	-0.095428
C	5.097867	0.138092	-1.294840
C	-3.514078	-0.505798	0.641010
H	3.033221	0.449696	0.517745
H	2.639988	1.360187	-0.924768
H	1.393089	-1.317540	-0.135847
H	0.997046	-0.405440	-1.597425
H	3.404845	-0.577018	-2.352171
H	3.790169	-1.486507	-0.919949
H	-0.752570	-1.709407	-0.847597
H	-3.630863	1.301581	1.783267
H	-1.847104	2.772524	2.202467
H	-0.274432	1.992996	2.353280
H	-0.668313	2.886520	0.898480
H	-3.114091	-2.248005	-0.538014
H	6.823583	-0.166353	-1.975596

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.730635
O2	C6	1.407552
O2	C8	1.348402
O3	C14	1.337361
O3	H28	0.966258
O4	C14	1.198556
C5	C6	1.515101
C5	H16	1.091263
C5	H17	1.091325
C5	C7	1.519888
C6	H18	1.098449
C6	H19	1.098514
C7	H21	1.095048
C7	H20	1.094810
C7	C14	1.506400
C8	C10	1.388623
C8	C9	1.402750
C9	C11	1.384237
C9	C12	1.498690
C10	C13	1.389336
C10	H22	1.081122
C11	H23	1.082310
C11	C15	1.388565
C12	H26	1.090647
C12	H25	1.090637
C12	H24	1.088722
C13	C15	1.378771
C13	H27	1.081006

Total SCF energy

	Value	Units
Total Energy	-1112.97232918	Eh
Nuclear Repulsion	1015.47835059	Eh
Electronic Energy	-2128.45067977	Eh
One Electron Energy	-3539.43615546	Eh
Two Electron Energy	1410.98547569	Eh
Potential Energy	-2222.49807877	Eh
Kinetic Energy	1109.52574960	Eh
Virial Ratio	2.00310635
Dispersion correction	-0.010334342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.12788	-17.08008	1.04780
y	3.97708	-4.48600	-0.50892
z	-2.54114	1.91884	-0.62230
μ [Debye]			3.35684

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1112.97232918	Eh
Final Single Point Energy	-1112.98266352
Nuclear Repulsion	1015.47835059	Eh
Dispersion correction	-0.010334342	Eh

Report data

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