acetochlor_CONF32_gas

Title:	acetochlor_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369180
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
acetochlor_CONF32_gas
Cl	1.476035	-2.759064	-0.948150
O	-2.402068	0.882239	1.283942
O	-1.717744	-1.880968	-0.697214
N	-0.518637	-0.275493	0.364050
C	0.643138	0.550325	0.419053
C	0.698329	1.733653	-0.325636
C	1.699123	0.167948	1.256494
C	-0.429969	2.219481	-1.198212
C	-1.488967	-0.150083	1.444110
C	1.857866	2.500569	-0.258135
C	2.837340	0.964625	1.294079
C	2.923132	2.119357	0.536230
C	1.620461	-1.041582	2.142270
C	-0.709563	-1.216821	-0.608355
C	-0.221072	1.951551	-2.687298
C	0.437809	-1.449964	-1.581414
C	-3.501049	0.648055	0.421774
C	-4.469812	-0.409264	0.917712
H	-1.375614	1.791818	-0.876669
H	-0.526935	3.297180	-1.048041
H	-0.932344	0.087071	2.350599
H	-1.966906	-1.122724	1.578430
H	1.915277	3.418593	-0.831176
H	3.665206	0.672845	1.928444
H	3.816299	2.728872	0.576402
H	1.185868	-0.782762	3.110643
H	1.023123	-1.844175	1.718131
H	2.614073	-1.442491	2.336043
H	0.734978	2.343252	-3.035778
H	-1.007689	2.424670	-3.275124
H	-0.244498	0.887230	-2.921256
H	1.074465	-0.586369	-1.746022
H	0.022099	-1.788955	-2.527051
H	-4.009866	1.611300	0.356592
H	-3.167921	0.394574	-0.590925
H	-4.800407	-0.198121	1.934906
H	-5.351038	-0.420154	0.275339
H	-4.041690	-1.410018	0.883930

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	C16	1.786807
O2	C17	1.416310
O2	C9	1.387478
O3	C14	1.210544
N4	C14	1.366793
N4	C9	1.457325
N4	C5	1.426437
C5	C6	1.399240
C5	C7	1.400937
C6	C10	1.391849
C6	C8	1.506809
C7	C13	1.501249
C7	C11	1.389836
C8	C15	1.527351
C8	H19	1.086522
C8	H20	1.092423
C9	H21	1.089859
C9	H22	1.092016
C10	C12	1.382436
C10	H23	1.083716
C11	C12	1.383872
C11	H24	1.083013
C12	H25	1.082067
C13	H28	1.088825
C13	H26	1.092522
C13	H27	1.086675
C14	C16	1.522387
C15	H29	1.090367
C15	H31	1.089984
C15	H30	1.090022
C16	H32	1.085460
C16	H33	1.087179
C17	H35	1.095804
C17	H34	1.091322
C17	C18	1.517359
C18	H38	1.089008
C18	H36	1.090210
C18	H37	1.090560

Total SCF energy

	Value	Units
Total Energy	-1211.02504028	Eh
Nuclear Repulsion	1566.95747292	Eh
Electronic Energy	-2777.98251320	Eh
One Electron Energy	-4769.32042023	Eh
Two Electron Energy	1991.33790704	Eh
Potential Energy	-2418.01030191	Eh
Kinetic Energy	1206.98526163	Eh
Virial Ratio	2.00334700
Dispersion correction	-0.022111310	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.09863	12.53267	0.43404
y	13.40892	-12.43208	0.97684
z	1.31566	-1.30739	0.00828
μ [Debye]			2.71707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.02504028	Eh
Final Single Point Energy	-1211.04715159
Nuclear Repulsion	1566.95747292	Eh
Dispersion correction	-0.022111310	Eh

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