acetochlor_CONF38_gas

Title:	acetochlor_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369177
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_CONF38_gas
Cl	1.846483	-2.679620	-0.906126
O	-2.447185	0.477834	1.241162
O	-1.507925	-2.309199	-0.600228
N	-0.463028	-0.547265	0.374767
C	0.623859	0.377375	0.387370
C	0.574561	1.516458	-0.430965
C	1.700218	0.137691	1.243658
C	-0.622595	1.772774	-1.313275
C	-1.441999	-0.456750	1.448043
C	1.649036	2.394998	-0.393552
C	2.753317	1.048253	1.254336
C	2.731863	2.162800	0.440586
C	1.738646	-1.036979	2.176972
C	-0.579108	-1.534877	-0.564494
C	-0.523274	2.983173	-2.227851
C	0.547638	-1.656499	-1.580785
C	-3.484990	0.080188	0.367077
C	-4.578502	1.121769	0.425106
H	-0.823344	0.891351	-1.929755
H	-1.498940	1.879250	-0.671605
H	-0.913222	-0.134839	2.344954
H	-1.848606	-1.458244	1.618255
H	1.647812	3.278456	-1.016797
H	3.598484	0.871706	1.908170
H	3.559420	2.859938	0.454567
H	1.345384	-0.762649	3.158254
H	1.164888	-1.886387	1.816748
H	2.762516	-1.375589	2.326041
H	-0.424055	3.912525	-1.666748
H	-1.426640	3.066540	-2.831119
H	0.321607	2.912161	-2.913791
H	0.996321	-0.708898	-1.867529
H	0.156165	-2.160470	-2.460457
H	-3.119314	-0.020467	-0.661157
H	-3.874089	-0.903025	0.659066
H	-4.213003	2.099340	0.109223
H	-5.396287	0.840117	-0.238118
H	-4.980019	1.220185	1.433258

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	1.785760
O2	C9	1.388037
O2	C17	1.413926
O3	C14	1.209774
N4	C9	1.455506
N4	C14	1.367868
N4	C5	1.427039
C5	C6	1.403429
C5	C7	1.396147
C6	C10	1.388427
C6	C8	1.509090
C7	C13	1.500800
C7	C11	1.392212
C8	H20	1.091356
C8	C15	1.520322
C8	H19	1.094191
C9	H21	1.089808
C9	H22	1.094208
C10	C12	1.386440
C10	H23	1.081172
C11	C12	1.380168
C11	H24	1.083040
C12	H25	1.082149
C13	H28	1.088663
C13	H26	1.092166
C13	H27	1.086487
C14	C16	1.522234
C15	H29	1.090127
C15	H30	1.089473
C15	H31	1.090587
C16	H32	1.086962
C16	H33	1.086766
C17	H34	1.095954
C17	H35	1.096979
C17	C18	1.511300
C18	H36	1.090420
C18	H38	1.089620
C18	H37	1.089939

Total SCF energy

	Value	Units
Total Energy	-1211.02771488	Eh
Nuclear Repulsion	1558.94714543	Eh
Electronic Energy	-2769.97486032	Eh
One Electron Energy	-4753.28314456	Eh
Two Electron Energy	1983.30828425	Eh
Potential Energy	-2418.01356250	Eh
Kinetic Energy	1206.98584761	Eh
Virial Ratio	2.00334873
Dispersion correction	-0.021340764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.42502	14.70258	0.27756
y	17.76938	-16.74991	1.01948
z	0.97149	-1.01224	-0.04075
μ [Debye]			2.68762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.02771488	Eh
Final Single Point Energy	-1211.04905565
Nuclear Repulsion	1558.94714543	Eh
Dispersion correction	-0.021340764	Eh

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