mcpb_CONF22_gas

Title:	mcpb_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377801
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_CONF22_gas
Cl	-4.968339	-0.668546	0.405793
O	0.691973	0.787682	0.564133
O	5.190551	-0.778201	-2.493531
O	4.009232	-1.645898	-0.814371
C	2.970718	0.912103	-0.046600
C	1.592905	0.430565	-0.460527
C	4.011688	0.743986	-1.142954
C	-0.600717	0.420972	0.461910
C	-1.424040	0.798892	1.532984
C	-1.130241	-0.282664	-0.612037
C	-2.763666	0.452601	1.491961
C	-0.855668	1.561050	2.691533
C	-2.477147	-0.621789	-0.635038
C	4.374836	-0.688638	-1.438596
C	-3.288080	-0.252881	0.417384
H	3.285784	0.386536	0.856264
H	2.907982	1.972390	0.207198
H	1.596098	-0.653315	-0.611437
H	1.298341	0.901402	-1.408941
H	4.934028	1.259884	-0.859087
H	3.692094	1.227619	-2.070819
H	-0.511612	-0.582211	-1.446375
H	-3.410168	0.736620	2.312186
H	-1.623459	1.763275	3.436548
H	-0.052249	1.008764	3.180414
H	-0.437106	2.517626	2.375748
H	-2.880740	-1.171570	-1.473744
H	5.410569	-1.709298	-2.629615

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	1.730948
O2	C6	1.410368
O2	C8	1.347580
O3	H28	0.966369
O3	C14	1.336525
O4	C14	1.199862
C5	C6	1.517097
C5	H17	1.092043
C5	C7	1.521142
C5	H16	1.091169
C6	H19	1.099065
C6	H18	1.094340
C7	H20	1.094277
C7	H21	1.094063
C7	C14	1.507213
C8	C10	1.388835
C8	C9	1.402813
C9	C11	1.384268
C9	C12	1.498722
C10	C13	1.389133
C10	H22	1.080995
C11	H23	1.082313
C11	C15	1.388319
C12	H25	1.090645
C12	H24	1.088782
C12	H26	1.090849
C13	H27	1.081006
C13	C15	1.378875

Total SCF energy

	Value	Units
Total Energy	-1112.97254137	Eh
Nuclear Repulsion	1033.31063916	Eh
Electronic Energy	-2146.28318053	Eh
One Electron Energy	-3575.29688730	Eh
Two Electron Energy	1429.01370677	Eh
Potential Energy	-2222.49701420	Eh
Kinetic Energy	1109.52447283	Eh
Virial Ratio	2.00310770
Dispersion correction	-0.010707484	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.08059	-18.59357	1.48702
y	8.07817	-7.50357	0.57460
z	1.19059	-1.80702	-0.61643
μ [Debye]			4.34445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1112.97254137	Eh
Final Single Point Energy	-1112.98324886
Nuclear Repulsion	1033.31063916	Eh
Dispersion correction	-0.010707484	Eh

Report data

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