mcpb_CONF25_gas

Title:	mcpb_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377800
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_CONF25_gas
Cl	-4.964383	-0.486407	0.169120
O	0.792657	0.266127	0.858554
O	4.744344	1.200971	-1.913121
O	3.767477	-0.632554	-2.724525
C	3.114453	0.114760	0.465035
C	1.737258	-0.291813	-0.025501
C	4.241940	-0.504103	-0.367490
C	-0.521099	0.052516	0.639007
C	-1.393311	0.654287	1.557768
C	-1.023438	-0.704561	-0.411194
C	-2.755707	0.473539	1.391719
C	-0.852472	1.474587	2.689586
C	-2.394068	-0.874143	-0.561405
C	4.221743	-0.024505	-1.794853
C	-3.254187	-0.284653	0.340983
H	3.232103	-0.213892	1.499467
H	3.202131	1.202980	0.468210
H	1.654960	-1.386366	-0.044604
H	1.561826	0.062636	-1.048272
H	4.152667	-1.590836	-0.375407
H	5.198989	-0.251205	0.091425
H	-0.366700	-1.175053	-1.129813
H	-3.440926	0.931676	2.093104
H	-0.275848	2.326574	2.327128
H	-1.660311	1.858338	3.310333
H	-0.188983	0.890505	3.328413
H	-2.777401	-1.464677	-1.381655
H	4.673741	1.473836	-2.837571

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	1.730610
O2	C6	1.408943
O2	C8	1.348994
O3	H28	0.966462
O3	C14	1.337494
O4	C14	1.200155
C5	H16	1.091743
C5	H17	1.091751
C5	C6	1.517430
C5	C7	1.532095
C6	H18	1.097809
C6	H19	1.096572
C7	H20	1.090422
C7	H21	1.091102
C7	C14	1.505917
C8	C10	1.388680
C8	C9	1.402499
C9	C11	1.384328
C9	C12	1.498803
C10	C13	1.389226
C10	H22	1.081240
C11	H23	1.082292
C11	C15	1.388302
C12	H26	1.090628
C12	H25	1.088667
C12	H24	1.090758
C13	H27	1.080965
C13	C15	1.378988

Total SCF energy

	Value	Units
Total Energy	-1112.97091615	Eh
Nuclear Repulsion	1036.91535030	Eh
Electronic Energy	-2149.88626644	Eh
One Electron Energy	-3582.31934298	Eh
Two Electron Energy	1432.43307654	Eh
Potential Energy	-2222.49562572	Eh
Kinetic Energy	1109.52470957	Eh
Virial Ratio	2.00310602
Dispersion correction	-0.010914321	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.77454	-19.37189	1.40265
y	3.17333	-2.77098	0.40235
z	5.67541	-5.31905	0.35636
μ [Debye]			3.81803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1112.97091615	Eh
Final Single Point Energy	-1112.98183047
Nuclear Repulsion	1036.9153503	Eh
Dispersion correction	-0.010914321	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License