alachlor_CONF5_gas

Title:	alachlor_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369090
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_CONF5_gas
Cl	-1.571137	2.376250	-1.379833
O	2.620313	-0.263172	1.660163
O	1.549405	2.353850	-0.312141
N	0.690491	0.372078	0.379934
C	-0.251242	-0.682639	0.177178
C	0.136216	-1.834916	-0.520855
C	-1.545549	-0.545949	0.691753
C	1.539339	-2.055693	-1.024785
C	-1.975994	0.615829	1.548780
C	-0.820665	-2.815079	-0.755206
C	-2.470223	-1.553972	0.432990
C	-2.119358	-2.673969	-0.295374
C	1.412894	0.421635	1.644192
C	0.794212	1.425870	-0.488768
C	1.842136	-1.407165	-2.373700
C	-2.166126	0.213165	3.010908
C	-0.108793	1.408803	-1.715561
C	3.692411	0.383088	1.015722
H	2.258816	-1.719524	-0.280319
H	1.690903	-3.132966	-1.120336
H	-2.915955	1.012510	1.159687
H	-1.266057	1.439023	1.488383
H	-0.537573	-3.707485	-1.300329
H	-3.481565	-1.450598	0.808094
H	0.786300	-0.062057	2.392501
H	1.545294	1.473305	1.917596
H	-2.852120	-3.445037	-0.494031
H	1.098635	-1.677770	-3.124301
H	2.815683	-1.732008	-2.741331
H	1.877263	-0.319824	-2.312844
H	-2.482216	1.068397	3.608303
H	-1.243550	-0.172613	3.445735
H	-2.922473	-0.564445	3.118631
H	-0.436651	0.421153	-2.024752
H	0.421126	1.892099	-2.532981
H	3.810238	1.417892	1.351572
H	3.586618	0.394238	-0.073468
H	4.594989	-0.172361	1.266491

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	1.785250
O2	C18	1.407960
O2	C13	1.388192
O3	C14	1.209405
N4	C14	1.369627
N4	C13	1.456939
N4	C5	1.428425
C5	C7	1.399536
C5	C6	1.401826
C6	C10	1.389698
C6	C8	1.507130
C7	C9	1.506488
C7	C11	1.392153
C8	H20	1.092071
C8	H19	1.088525
C8	C15	1.527038
C9	H22	1.088718
C9	C16	1.528433
C9	H21	1.091914
C10	C12	1.384905
C10	H23	1.083369
C11	C12	1.381309
C11	H24	1.083606
C12	H27	1.082105
C13	H25	1.089286
C13	H26	1.094664
C14	C17	1.523394
C15	H30	1.089609
C15	H28	1.090607
C15	H29	1.090169
C16	H31	1.090053
C16	H32	1.090434
C16	H33	1.090111
C17	H35	1.087458
C17	H34	1.085607
C18	H36	1.094302
C18	H37	1.094373
C18	H38	1.089062

Total SCF energy

	Value	Units
Total Energy	-1211.02008544	Eh
Nuclear Repulsion	1580.33786525	Eh
Electronic Energy	-2791.35795069	Eh
One Electron Energy	-4795.97451838	Eh
Two Electron Energy	2004.61656769	Eh
Potential Energy	-2418.00011677	Eh
Kinetic Energy	1206.98003133	Eh
Virial Ratio	2.00334724
Dispersion correction	-0.022863026	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.96332	-8.21421	-0.25090
y	-11.92586	10.83823	-1.08763
z	6.22643	-6.31193	-0.08551
μ [Debye]			2.84545

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.02008544	Eh
Final Single Point Energy	-1211.04294847
Nuclear Repulsion	1580.33786525	Eh
Dispersion correction	-0.022863026	Eh

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