mcpb_CONF11_gas

Title:	mcpb_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377808
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_CONF11_gas
Cl	-4.667394	0.226753	1.391782
O	0.726430	-0.764193	-0.634996
O	4.246721	2.205404	-0.925402
O	4.228943	0.839766	0.835440
C	3.038573	-1.285741	-0.644899
C	1.789067	-1.166940	0.204064
C	3.477419	0.014384	-1.302216
C	-0.493415	-0.555018	-0.101600
C	-1.489895	-0.155331	-1.004347
C	-0.793318	-0.714234	1.245199
C	-2.765750	0.078983	-0.520982
C	-1.170109	0.010794	-2.459143
C	-2.079571	-0.474332	1.711585
C	4.011574	1.032956	-0.329614
C	-3.060033	-0.077686	0.826728
H	2.867854	-2.033404	-1.422482
H	3.838450	-1.672869	-0.011582
H	1.940268	-0.446728	1.014572
H	1.565164	-2.137537	0.663296
H	2.664139	0.459434	-1.879484
H	4.270038	-0.186545	-2.029742
H	-0.039181	-1.024464	1.954849
H	-3.544342	0.388481	-1.206118
H	-2.056107	0.303808	-3.019958
H	-0.407964	0.775009	-2.618886
H	-0.790227	-0.913991	-2.895006
H	-2.304429	-0.599375	2.761504
H	4.602512	2.815815	-0.266145

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	1.730774
O2	C6	1.412595
O2	C8	1.347697
O3	C14	1.335998
O3	H28	0.966338
O4	C14	1.200801
C5	C6	1.515294
C5	H17	1.091220
C5	H16	1.092145
C5	C7	1.521505
C6	H18	1.094756
C6	H19	1.096852
C7	H21	1.094491
C7	C14	1.506242
C7	H20	1.092123
C8	C10	1.388942
C8	C9	1.402738
C9	C11	1.384323
C9	C12	1.498763
C10	C13	1.389070
C10	H22	1.081003
C11	C15	1.388333
C11	H23	1.082315
C12	H25	1.091058
C12	H24	1.088744
C12	H26	1.090649
C13	C15	1.378987
C13	H27	1.080984

Total SCF energy

	Value	Units
Total Energy	-1112.97397581	Eh
Nuclear Repulsion	1053.88713600	Eh
Electronic Energy	-2166.86111181	Eh
One Electron Energy	-3616.44781532	Eh
Two Electron Energy	1449.58670351	Eh
Potential Energy	-2222.50286538	Eh
Kinetic Energy	1109.52888956	Eh
Virial Ratio	2.00310500
Dispersion correction	-0.011251590	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.22572	-17.13998	1.08574
y	-4.31143	4.21153	-0.09990
z	-10.28931	9.58938	-0.69993
μ [Debye]			3.29327

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1112.97397581	Eh
Final Single Point Energy	-1112.9852274
Nuclear Repulsion	1053.887136	Eh
Dispersion correction	-0.011251590	Eh

Report data

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