mcpb_CONF6_gas

Title:	mcpb_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377792
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_CONF6_gas
Cl	-4.532970	-0.212057	-0.360375
O	0.953972	0.480861	1.546501
O	4.687605	-0.044072	-2.705244
O	2.474493	0.083801	-2.493178
C	2.541006	-0.811706	0.219276
C	2.071324	0.558364	0.691428
C	3.792254	-0.729718	-0.641619
C	-0.282954	0.310039	1.029468
C	-1.315996	0.222949	1.973850
C	-0.566666	0.234351	-0.328679
C	-2.615440	0.062767	1.522474
C	-1.010711	0.305614	3.439008
C	-1.876932	0.074781	-0.760691
C	3.547814	-0.183502	-2.025103
C	-2.895545	-0.010108	0.165497
H	1.749304	-1.328371	-0.325893
H	2.759823	-1.420905	1.098748
H	1.875997	1.228213	-0.151496
H	2.858062	1.022818	1.290587
H	4.234578	-1.723585	-0.756650
H	4.569181	-0.128420	-0.158853
H	0.213505	0.289364	-1.076036
H	-3.422198	-0.005200	2.240710
H	-1.920104	0.212694	4.030527
H	-0.326375	-0.483827	3.752177
H	-0.539655	1.254801	3.697679
H	-2.089020	0.015216	-1.818964
H	4.479715	0.288560	-3.588590

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	1.731614
O2	C6	1.409125
O2	C8	1.351477
O3	H28	0.966521
O3	C14	1.334600
O4	C14	1.201067
C5	H16	1.091304
C5	H17	1.092005
C5	C7	1.521014
C5	C6	1.523358
C6	H18	1.094245
C6	H19	1.092550
C7	H21	1.094641
C7	H20	1.093917
C7	C14	1.507359
C8	C9	1.402362
C8	C10	1.389527
C9	C12	1.498906
C9	C11	1.384902
C10	H22	1.081774
C10	C13	1.388846
C11	C15	1.387500
C11	H23	1.082285
C12	H24	1.088818
C12	H26	1.090761
C12	H25	1.090691
C13	C15	1.379349
C13	H27	1.080958

Total SCF energy

	Value	Units
Total Energy	-1112.97226835	Eh
Nuclear Repulsion	1058.20745821	Eh
Electronic Energy	-2171.17972655	Eh
One Electron Energy	-3625.25544755	Eh
Two Electron Energy	1454.07572100	Eh
Potential Energy	-2222.49493580	Eh
Kinetic Energy	1109.52266745	Eh
Virial Ratio	2.00310909
Dispersion correction	-0.011716709	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.73634	-17.82887	1.90747
y	-0.45878	0.35056	-0.10823
z	8.12726	-8.07825	0.04900
μ [Debye]			4.85781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1112.97226835	Eh
Final Single Point Energy	-1112.98398506
Nuclear Repulsion	1058.20745821	Eh
Dispersion correction	-0.011716709	Eh

Report data

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