acetochlor_CONF144_gas

Title:	acetochlor_CONF144_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369193
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_CONF144_gas
Cl	1.989794	-2.476680	-1.037170
O	-2.507290	0.336361	0.718945
O	-1.477896	-2.241183	-1.077036
N	-0.480753	-0.649981	0.192825
C	0.534806	0.339021	0.352449
C	0.502958	1.515595	-0.405754
C	1.521202	0.122674	1.323781
C	-0.562687	1.812011	-1.433117
C	-1.576074	-0.624228	1.119160
C	1.498928	2.463575	-0.184290
C	2.495181	1.095005	1.509334
C	2.487226	2.258646	0.759876
C	1.526699	-1.103614	2.188642
C	-0.539012	-1.509798	-0.872426
C	-0.008624	2.118746	-2.822782
C	0.670478	-1.541095	-1.793873
C	-3.590306	0.445961	1.607418
C	-4.532416	1.518517	1.110933
H	-1.283047	1.000067	-1.498146
H	-1.140482	2.671453	-1.082741
H	-1.179797	-0.379442	2.113785
H	-2.026145	-1.621203	1.166962
H	1.490883	3.384693	-0.754033
H	3.267774	0.935909	2.251425
H	3.250130	3.009739	0.917497
H	1.189080	-1.991460	1.659163
H	2.529092	-1.303461	2.565421
H	0.879326	-0.971669	3.059392
H	0.568386	1.284716	-3.224378
H	0.643654	2.991736	-2.825018
H	-0.821774	2.319337	-3.520253
H	1.066715	-0.557355	-2.030707
H	0.384724	-2.052322	-2.709056
H	-4.121888	-0.513094	1.689142
H	-3.236675	0.696962	2.618950
H	-4.923295	1.272060	0.124193
H	-5.376675	1.619707	1.792436
H	-4.030744	2.484153	1.050344

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	1.785641
O2	C9	1.396448
O2	C17	1.405105
O3	C14	1.207598
N4	C9	1.434743
N4	C14	1.370197
N4	C5	1.426522
C5	C7	1.401167
C5	C6	1.400076
C6	C10	1.392720
C6	C8	1.509615
C7	C13	1.500599
C7	C11	1.388702
C8	H20	1.093275
C8	C15	1.527168
C8	H19	1.087382
C9	H22	1.094901
C9	H21	1.098287
C10	C12	1.382092
C10	H23	1.083111
C11	H24	1.083010
C11	C12	1.384128
C12	H25	1.082131
C13	H27	1.089354
C13	H28	1.093026
C13	H26	1.087476
C14	C16	1.520825
C15	H31	1.089915
C15	H30	1.089763
C15	H29	1.090791
C16	H33	1.086540
C16	H32	1.086664
C17	H35	1.100570
C17	H34	1.099566
C17	C18	1.511438
C18	H38	1.089862
C18	H37	1.089706
C18	H36	1.089579

Total SCF energy

	Value	Units
Total Energy	-1211.02558857	Eh
Nuclear Repulsion	1553.43020982	Eh
Electronic Energy	-2764.45579839	Eh
One Electron Energy	-4742.38336202	Eh
Two Electron Energy	1977.92756363	Eh
Potential Energy	-2418.01139986	Eh
Kinetic Energy	1206.98581129	Eh
Virial Ratio	2.00334700
Dispersion correction	-0.020425503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.30408	14.42072	0.11664
y	17.07580	-15.89708	1.17872
z	4.98868	-4.33625	0.65244
μ [Debye]			3.43722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.02558857	Eh
Final Single Point Energy	-1211.04601408
Nuclear Repulsion	1553.43020982	Eh
Dispersion correction	-0.020425503	Eh

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