acetochlor_CONF7_gas

Title:	acetochlor_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369165
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_CONF7_gas
Cl	1.243608	-1.696719	-2.361739
O	-2.330236	0.550568	1.510529
O	-1.662367	-2.107883	-0.635469
N	-0.608451	-0.212864	0.031720
C	0.611120	0.468332	0.323310
C	1.157366	1.340319	-0.621676
C	1.228107	0.260924	1.564834
C	0.504410	1.638981	-1.945361
C	-1.855808	0.517641	0.206374
C	2.353353	1.983677	-0.311906
C	2.420297	0.919836	1.831412
C	2.984011	1.775380	0.898265
C	0.627252	-0.641240	2.602879
C	-0.636896	-1.497456	-0.431926
C	-0.023777	3.070441	-2.024590
C	0.703460	-2.156173	-0.722711
C	-2.970837	-0.615838	1.995282
C	-4.289226	-0.930539	1.313384
H	1.238174	1.481975	-2.739090
H	-0.301706	0.936117	-2.150542
H	-2.582899	0.109544	-0.499065
H	-1.663544	1.556213	-0.060772
H	2.797375	2.650788	-1.041180
H	2.911429	0.762366	2.783566
H	3.916866	2.277637	1.118343
H	-0.293471	-0.216132	2.999991
H	0.380951	-1.631397	2.216278
H	1.315700	-0.781405	3.434735
H	0.773048	3.801614	-1.887622
H	-0.775296	3.266554	-1.259306
H	-0.481755	3.258908	-2.995668
H	0.559950	-3.233358	-0.713498
H	1.495049	-1.883450	-0.029430
H	-2.307580	-1.485801	1.940649
H	-3.144244	-0.416010	3.054250
H	-4.957750	-0.069427	1.329254
H	-4.153844	-1.256071	0.283095
H	-4.783181	-1.746681	1.841819

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	1.785853
O2	C9	1.388159
O2	C17	1.416283
O3	C14	1.210637
N4	C9	1.456036
N4	C14	1.365999
N4	C5	1.427027
C5	C7	1.401811
C5	C6	1.397049
C6	C10	1.392929
C6	C8	1.505886
C7	C11	1.388001
C7	C13	1.500821
C8	H19	1.092276
C8	H20	1.089009
C8	C15	1.527854
C9	H21	1.092176
C9	H22	1.089479
C10	C12	1.380446
C10	H23	1.083528
C11	C12	1.385818
C11	H24	1.082869
C12	H25	1.082088
C13	H27	1.091117
C13	H28	1.088849
C13	H26	1.089103
C14	C16	1.521518
C15	H30	1.090367
C15	H31	1.090072
C15	H29	1.090094
C16	H32	1.086742
C16	H33	1.087028
C17	H34	1.095322
C17	H35	1.091519
C17	C18	1.517291
C18	H38	1.090561
C18	H37	1.088942
C18	H36	1.090271

Total SCF energy

	Value	Units
Total Energy	-1211.02663742	Eh
Nuclear Repulsion	1568.29769583	Eh
Electronic Energy	-2779.32433325	Eh
One Electron Energy	-4772.04135188	Eh
Two Electron Energy	1992.71701863	Eh
Potential Energy	-2418.01517584	Eh
Kinetic Energy	1206.98853842	Eh
Virial Ratio	2.00334560
Dispersion correction	-0.022073974	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.86484	11.46252	0.59767
y	9.62723	-9.14735	0.47988
z	10.68795	-10.07526	0.61269
μ [Debye]			2.49420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.02663742	Eh
Final Single Point Energy	-1211.0487114
Nuclear Repulsion	1568.29769583	Eh
Dispersion correction	-0.022073974	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License