alachlor_CONF10_gas

Title:	alachlor_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369104
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_CONF10_gas
Cl	-0.275608	1.543832	-2.586928
O	2.702907	-0.223352	1.113051
O	1.073141	2.760082	0.295353
N	0.510975	0.580131	0.575441
C	-0.402993	-0.488835	0.326661
C	-0.141629	-1.433805	-0.664904
C	-1.550404	-0.567684	1.137026
C	1.094945	-1.432804	-1.521229
C	-1.794867	0.475625	2.202807
C	-1.072297	-2.455969	-0.853866
C	-2.443254	-1.605513	0.918694
C	-2.207562	-2.543578	-0.076752
C	1.538781	0.364810	1.583596
C	0.350626	1.825785	0.033114
C	2.044146	-2.574760	-1.165756
C	-3.028736	0.261509	3.065922
C	-0.801283	2.007618	-0.945175
C	3.553898	0.626552	0.382605
H	0.790723	-1.522960	-2.566682
H	1.618198	-0.483181	-1.445548
H	-1.866297	1.464247	1.736590
H	-0.920790	0.538393	2.856950
H	-0.893664	-3.190861	-1.629765
H	-3.336072	-1.691753	1.522356
H	1.132225	-0.329361	2.319702
H	1.741395	1.323669	2.070735
H	-2.917260	-3.343662	-0.242041
H	2.387849	-2.488013	-0.137127
H	2.919813	-2.559615	-1.815473
H	1.565114	-3.547758	-1.281177
H	-3.103067	1.052898	3.810668
H	-2.989579	-0.687948	3.600873
H	-3.947975	0.280487	2.479679
H	-1.057655	3.063524	-0.968824
H	-1.683746	1.418340	-0.708122
H	3.130361	0.926214	-0.580717
H	4.472452	0.072321	0.195187
H	3.798643	1.537324	0.939308

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	1.785157
O2	C13	1.386556
O2	C18	1.407151
O3	C14	1.209838
N4	C13	1.455721
N4	C14	1.368022
N4	C5	1.428257
C5	C6	1.394446
C5	C7	1.406933
C6	C8	1.504131
C6	C10	1.395231
C7	C11	1.386340
C7	C9	1.511339
C8	H20	1.086879
C8	H19	1.092543
C8	C15	1.526895
C9	C16	1.520936
C9	H21	1.095369
C9	H22	1.093551
C10	H23	1.083511
C10	C12	1.378553
C11	H24	1.081189
C11	C12	1.387959
C12	H27	1.082186
C13	H26	1.094426
C13	H25	1.090419
C14	C17	1.522172
C15	H30	1.090651
C15	H28	1.087996
C15	H29	1.090483
C16	H31	1.089251
C16	H33	1.090432
C16	H32	1.090493
C17	H34	1.086841
C17	H35	1.087283
C18	H37	1.089054
C18	H36	1.094153
C18	H38	1.095137

Total SCF energy

	Value	Units
Total Energy	-1211.02142824	Eh
Nuclear Repulsion	1576.97166730	Eh
Electronic Energy	-2787.99309554	Eh
One Electron Energy	-4789.33720082	Eh
Two Electron Energy	2001.34410528	Eh
Potential Energy	-2417.99949783	Eh
Kinetic Energy	1206.97806958	Eh
Virial Ratio	2.00334999
Dispersion correction	-0.022356096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.20010	-2.01128	-0.81118
y	-9.99415	9.35652	-0.63763
z	12.88001	-12.37068	0.50934
μ [Debye]			2.92474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.02142824	Eh
Final Single Point Energy	-1211.04378434
Nuclear Repulsion	1576.9716673	Eh
Dispersion correction	-0.022356096	Eh

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