acetochlor_CONF84_gas

Title:	acetochlor_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369162
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_CONF84_gas
Cl	1.635660	-1.478255	-2.403842
O	-2.511957	-0.216403	1.262006
O	-1.139141	-2.837568	-0.895672
N	-0.709545	-0.718784	-0.192979
C	0.234578	0.236561	0.279464
C	0.540461	1.351187	-0.509194
C	0.784576	0.066384	1.557910
C	-0.076174	1.550271	-1.871040
C	-2.116080	-0.378743	-0.062653
C	1.416609	2.299441	0.011434
C	1.664358	1.031227	2.031364
C	1.974800	2.143081	1.266766
C	0.458677	-1.129443	2.406376
C	-0.347694	-1.963686	-0.630946
C	0.870012	2.127739	-2.917239
C	1.141582	-2.198452	-0.845019
C	-2.608833	1.117692	1.721259
C	-2.973610	1.093419	3.187220
H	-0.459666	0.599886	-2.240006
H	-0.946018	2.209078	-1.771910
H	-2.686542	-1.195948	-0.499126
H	-2.311341	0.531969	-0.642001
H	1.670926	3.173105	-0.573921
H	2.102466	0.912992	3.014685
H	2.655447	2.891186	1.651602
H	0.973549	-2.030480	2.062868
H	0.773899	-0.964752	3.435657
H	-0.606448	-1.349019	2.409800
H	0.384601	2.143711	-3.892659
H	1.771573	1.522527	-3.001178
H	1.170291	3.151141	-2.693690
H	1.309894	-3.269980	-0.909005
H	1.780114	-1.770267	-0.077184
H	-1.665772	1.659094	1.583137
H	-3.377884	1.657645	1.152066
H	-3.080638	2.111186	3.561728
H	-3.915477	0.571169	3.352841
H	-2.200493	0.599615	3.775816

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	1.786820
O2	C9	1.392047
O2	C17	1.414252
O3	C14	1.208362
N4	C9	1.452912
N4	C5	1.423817
N4	C14	1.368405
C5	C7	1.402099
C5	C6	1.399263
C6	C10	1.392076
C6	C8	1.508144
C7	C11	1.388919
C7	C13	1.502034
C8	H19	1.089235
C8	H20	1.095665
C8	C15	1.524228
C9	H22	1.096890
C9	H21	1.088007
C10	C12	1.382709
C10	H23	1.081946
C11	C12	1.384631
C11	H24	1.082977
C12	H25	1.082146
C13	H26	1.093142
C13	H27	1.088994
C13	H28	1.087528
C14	C16	1.522789
C15	H29	1.089644
C15	H31	1.089722
C15	H30	1.089100
C16	H32	1.086552
C16	H33	1.086571
C17	H34	1.096156
C17	C18	1.510858
C17	H35	1.098622
C18	H37	1.089628
C18	H36	1.089753
C18	H38	1.089953

Total SCF energy

	Value	Units
Total Energy	-1211.02458824	Eh
Nuclear Repulsion	1576.86427634	Eh
Electronic Energy	-2787.88886458	Eh
One Electron Energy	-4789.03164401	Eh
Two Electron Energy	2001.14277943	Eh
Potential Energy	-2418.01537718	Eh
Kinetic Energy	1206.99078894	Eh
Virial Ratio	2.00334203
Dispersion correction	-0.022241369	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.14304	8.56146	0.41842
y	14.91217	-13.50264	1.40953
z	12.63597	-11.87061	0.76535
μ [Debye]			4.21327

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.02458824	Eh
Final Single Point Energy	-1211.04682961
Nuclear Repulsion	1576.86427634	Eh
Dispersion correction	-0.022241369	Eh

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