mcpb_CONF34_gas

Title:	mcpb_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377797
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_CONF34_gas
Cl	-4.576846	-0.304511	1.502533
O	0.656261	0.011716	-1.082674
O	4.510515	-0.833227	0.424869
O	3.978688	1.225724	1.089683
C	2.817369	-0.613924	-1.818407
C	1.564318	-1.064984	-1.096054
C	3.509707	0.587972	-1.181609
C	-0.533857	-0.129740	-0.465467
C	-1.358355	1.004728	-0.474490
C	-0.959531	-1.300356	0.147903
C	-2.597543	0.925594	0.137089
C	-0.896168	2.270171	-1.130830
C	-2.206281	-1.360071	0.757992
C	3.999662	0.390808	0.230082
C	-3.020011	-0.246966	0.749079
H	2.560170	-0.357864	-2.848573
H	3.500094	-1.463049	-1.874293
H	1.800132	-1.386693	-0.073689
H	1.132563	-1.929513	-1.615826
H	2.860256	1.461770	-1.183984
H	4.382962	0.852570	-1.786787
H	-0.336778	-2.183935	0.165443
H	-3.244965	1.792940	0.138532
H	-0.674215	2.117733	-2.187796
H	-1.657976	3.044584	-1.058986
H	0.013010	2.653320	-0.665034
H	-2.531024	-2.274601	1.234109
H	4.831236	-0.882749	1.335196

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	1.730532
O2	C6	1.408556
O2	C8	1.348086
O3	H28	0.966442
O3	C14	1.340587
O4	C14	1.198515
C5	C7	1.526236
C5	H16	1.092227
C5	C6	1.515053
C5	H17	1.090986
C6	H18	1.097422
C6	H19	1.097263
C7	C14	1.507249
C7	H20	1.088722
C7	H21	1.094909
C8	C10	1.388439
C8	C9	1.402461
C9	C11	1.384152
C9	C12	1.498581
C10	H22	1.081129
C10	C13	1.389302
C11	H23	1.082334
C11	C15	1.388491
C12	H26	1.091042
C12	H24	1.090723
C12	H25	1.088682
C13	C15	1.378854
C13	H27	1.080977

Total SCF energy

	Value	Units
Total Energy	-1112.97119541	Eh
Nuclear Repulsion	1059.81675889	Eh
Electronic Energy	-2172.78795430	Eh
One Electron Energy	-3628.20162928	Eh
Two Electron Energy	1455.41367499	Eh
Potential Energy	-2222.50160400	Eh
Kinetic Energy	1109.53040859	Eh
Virial Ratio	2.00310112
Dispersion correction	-0.011524172	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.10274	-17.00551	1.09723
y	1.64164	-2.39588	-0.75424
z	-11.78255	10.91800	-0.86454
μ [Debye]			4.03516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1112.97119541	Eh
Final Single Point Energy	-1112.98271958
Nuclear Repulsion	1059.81675889	Eh
Dispersion correction	-0.011524172	Eh

Report data

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