acetochlor_CONF147_gas

Title:	acetochlor_CONF147_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369192
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_CONF147_gas
Cl	-0.661938	-2.400817	2.423783
O	-2.198305	-0.222046	-0.745700
O	1.478353	-1.976527	-0.292361
N	0.009489	-0.279580	-0.027521
C	0.973156	0.671317	-0.487470
C	1.685848	1.411657	0.456049
C	1.179392	0.839596	-1.860022
C	1.502183	1.234420	1.940079
C	-1.316858	0.175539	0.269485
C	2.597796	2.360098	0.000214
C	2.095447	1.798406	-2.272848
C	2.798921	2.558135	-1.352144
C	0.467628	-0.004901	-2.874129
C	0.389503	-1.591865	0.056721
C	0.661674	2.344409	2.568774
C	-0.616478	-2.571761	0.640026
C	-3.512525	0.243840	-0.551924
C	-4.388982	-0.283286	-1.664526
H	1.057739	0.265432	2.168014
H	2.488080	1.228591	2.410985
H	-1.278291	1.268152	0.345728
H	-1.655340	-0.207900	1.241581
H	3.163426	2.939342	0.720736
H	2.265184	1.944014	-3.332432
H	3.512030	3.297480	-1.692605
H	0.629796	0.383499	-3.878735
H	0.845452	-1.028302	-2.853253
H	-0.605190	-0.048046	-2.697937
H	-0.347559	2.369883	2.156168
H	1.105816	3.325215	2.396788
H	0.573544	2.202056	3.646076
H	-0.273076	-3.577988	0.417573
H	-1.626086	-2.438504	0.259130
H	-3.901204	-0.086432	0.422593
H	-3.532883	1.343016	-0.542890
H	-5.412411	0.066941	-1.532657
H	-4.038685	0.058986	-2.637873
H	-4.405362	-1.372962	-1.671245

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	1.792506
O2	C17	1.407755
O2	C9	1.402007
O3	C14	1.206407
N4	C14	1.368795
N4	C9	1.433367
N4	C5	1.429829
C5	C7	1.398124
C5	C6	1.395085
C6	C8	1.505819
C6	C10	1.392471
C7	C13	1.499399
C7	C11	1.388848
C8	H19	1.090148
C8	H20	1.092602
C8	C15	1.527674
C9	H22	1.098438
C9	H21	1.095949
C10	H23	1.083796
C10	C12	1.381500
C11	C12	1.385554
C11	H24	1.082927
C12	H25	1.082159
C13	H26	1.089214
C13	H27	1.091117
C13	H28	1.088046
C14	C16	1.520670
C15	H30	1.090331
C15	H31	1.090234
C15	H29	1.090616
C16	H32	1.086233
C16	H33	1.087266
C17	H35	1.099402
C17	H34	1.099925
C17	C18	1.511265
C18	H38	1.089820
C18	H36	1.089704
C18	H37	1.089616

Total SCF energy

	Value	Units
Total Energy	-1211.02602064	Eh
Nuclear Repulsion	1538.89464696	Eh
Electronic Energy	-2749.92066760	Eh
One Electron Energy	-4713.30780463	Eh
Two Electron Energy	1963.38713703	Eh
Potential Energy	-2418.01378975	Eh
Kinetic Energy	1206.98776912	Eh
Virial Ratio	2.00334573
Dispersion correction	-0.020048243	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.35948	8.98102	-1.37846
y	14.50287	-13.64896	0.85392
z	-7.80402	7.73123	-0.07279
μ [Debye]			4.12573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.02602064	Eh
Final Single Point Energy	-1211.04606888
Nuclear Repulsion	1538.89464696	Eh
Dispersion correction	-0.020048243	Eh

Report data

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