mcpb_CONF28_gas

Title:	mcpb_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377799
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_CONF28_gas
Cl	-4.717910	-0.164083	-0.309456
O	0.795828	-0.098545	1.644657
O	5.155735	-0.383361	-2.593109
O	3.596845	1.210238	-2.519196
C	2.357424	0.115774	-0.224479
C	1.875841	-0.698533	0.967860
C	3.557886	-0.551204	-0.876041
C	-0.449822	-0.152859	1.126035
C	-1.420048	0.579098	1.825768
C	-0.805638	-0.879481	-0.002878
C	-2.726078	0.558798	1.365947
C	-1.040911	1.362928	3.045828
C	-2.120612	-0.888447	-0.449220
C	4.075575	0.207430	-2.070547
C	-3.075992	-0.168247	0.236884
H	2.621933	1.119690	0.112295
H	1.559061	0.241011	-0.958088
H	2.671302	-0.770846	1.712279
H	1.635144	-1.727427	0.671574
H	3.314455	-1.568490	-1.201101
H	4.379546	-0.668371	-0.162104
H	-0.075789	-1.450820	-0.559624
H	-3.483732	1.120687	1.896707
H	-1.905568	1.880115	3.458216
H	-0.633383	0.718950	3.826157
H	-0.279474	2.110825	2.821479
H	-2.386872	-1.454796	-1.330623
H	5.445583	0.134080	-3.355879

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	1.730433
O2	C6	1.408711
O2	C8	1.350394
O3	C14	1.337479
O3	H28	0.966217
O4	C14	1.198371
C5	H17	1.091444
C5	H16	1.091434
C5	C7	1.520033
C5	C6	1.522068
C6	H19	1.097426
C6	H18	1.091855
C7	H21	1.094787
C7	H20	1.095351
C7	C14	1.506775
C8	C10	1.388895
C8	C9	1.402400
C9	C11	1.384761
C9	C12	1.498893
C10	C13	1.388689
C10	H22	1.081237
C11	H23	1.082342
C11	C15	1.387738
C12	H25	1.090734
C12	H24	1.088659
C12	H26	1.090628
C13	H27	1.080980
C13	C15	1.379195

Total SCF energy

	Value	Units
Total Energy	-1112.96994951	Eh
Nuclear Repulsion	1037.25672564	Eh
Electronic Energy	-2150.22667514	Eh
One Electron Energy	-3583.04574120	Eh
Two Electron Energy	1432.81906605	Eh
Potential Energy	-2222.49484577	Eh
Kinetic Energy	1109.52489626	Eh
Virial Ratio	2.00310498
Dispersion correction	-0.010989852	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.48345	-17.02807	1.45538
y	-0.03319	-0.57998	-0.61317
z	6.87004	-6.67541	0.19463
μ [Debye]			4.04457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1112.96994951	Eh
Final Single Point Energy	-1112.98093936
Nuclear Repulsion	1037.25672564	Eh
Dispersion correction	-0.010989852	Eh

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