alachlor_CONF16_gas

Title:	alachlor_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369102
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
alachlor_CONF16_gas
Cl	-0.671497	3.039249	-2.294458
O	2.544577	-0.316379	1.377008
O	1.081868	2.520278	-0.060529
N	0.449617	0.408656	0.476292
C	-0.424800	-0.692358	0.235354
C	-0.062568	-1.691591	-0.675355
C	-1.645066	-0.748062	0.924276
C	1.236419	-1.686067	-1.436225
C	-2.070853	0.299722	1.920666
C	-0.946736	-2.745026	-0.887196
C	-2.497154	-1.819126	0.682389
C	-2.153958	-2.812871	-0.216971
C	1.343473	0.335699	1.619731
C	0.384722	1.560050	-0.267932
C	2.205744	-2.756636	-0.940542
C	-2.027105	-0.206800	3.361677
C	-0.660129	1.528664	-1.379934
C	3.502976	0.435947	0.671982
H	1.022164	-1.855928	-2.494763
H	1.717085	-0.710848	-1.377544
H	-3.091935	0.612603	1.687300
H	-1.457367	1.196767	1.834789
H	-0.682496	-3.518856	-1.598311
H	-3.448566	-1.865719	1.199273
H	0.839335	-0.244812	2.391799
H	1.505034	1.353212	1.988647
H	-2.832598	-3.635086	-0.402393
H	3.127596	-2.739481	-1.522526
H	1.776847	-3.755025	-1.030267
H	2.460708	-2.591569	0.103962
H	-2.684985	-1.064298	3.502729
H	-2.342253	0.572342	4.055578
H	-1.022659	-0.519616	3.646683
H	-1.656347	1.366225	-0.967736
H	-0.464350	0.708922	-2.070839
H	3.684063	1.409016	1.139673
H	3.221742	0.615481	-0.370066
H	4.429498	-0.136076	0.681647

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	C17	1.765885
O2	C18	1.407688
O2	C13	1.388082
O3	C14	1.204602
N4	C14	1.372512
N4	C13	1.453188
N4	C5	1.426495
C5	C6	1.399668
C5	C7	1.402414
C6	C8	1.505430
C6	C10	1.391530
C7	C11	1.389871
C7	C9	1.507295
C8	H20	1.088823
C8	H19	1.093280
C8	C15	1.526896
C9	H21	1.093143
C9	C16	1.528068
C9	H22	1.090151
C10	H23	1.083661
C10	C12	1.382458
C11	H24	1.083755
C11	C12	1.383532
C12	H27	1.082114
C13	H26	1.094319
C13	H25	1.089604
C14	C17	1.526187
C15	H29	1.090314
C15	H30	1.087769
C15	H28	1.090326
C16	H33	1.089951
C16	H32	1.089899
C16	H31	1.089956
C17	H35	1.089796
C17	H34	1.090295
C18	H38	1.088920
C18	H36	1.094710
C18	H37	1.094161

Total SCF energy

	Value	Units
Total Energy	-1211.02121308	Eh
Nuclear Repulsion	1552.27637333	Eh
Electronic Energy	-2763.29758641	Eh
One Electron Energy	-4739.75917373	Eh
Two Electron Energy	1976.46158732	Eh
Potential Energy	-2418.00958239	Eh
Kinetic Energy	1206.98836931	Eh
Virial Ratio	2.00334124
Dispersion correction	-0.021721230	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.88065	-5.47944	-0.59878
y	-18.04277	16.63972	-1.40305
z	12.84025	-12.43322	0.40702
μ [Debye]			4.01311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.02121308	Eh
Final Single Point Energy	-1211.04293431
Nuclear Repulsion	1552.27637333	Eh
Dispersion correction	-0.021721230	Eh

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