alachlor_CONF9_gas

Title:	alachlor_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369079
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_CONF9_gas
Cl	0.098918	1.240434	-2.694303
O	2.538809	-0.120494	1.516844
O	1.106355	2.770539	0.202101
N	0.447629	0.640533	0.621568
C	-0.451627	-0.436818	0.357290
C	-0.047421	-1.503674	-0.457085
C	-1.718479	-0.412594	0.955257
C	1.331837	-1.565927	-1.062543
C	-2.175170	0.691595	1.874687
C	-0.953297	-2.538273	-0.669585
C	-2.592554	-1.464693	0.706594
C	-2.214165	-2.520925	-0.100056
C	1.332734	0.514132	1.771784
C	0.398371	1.825118	-0.061243
C	1.410664	-2.272928	-2.409041
C	-2.147309	0.273530	3.344546
C	-0.604997	1.925130	-1.201797
C	3.498422	0.661025	0.846863
H	1.722271	-0.557427	-1.179671
H	2.000306	-2.056291	-0.350325
H	-3.197421	0.971216	1.607378
H	-1.575789	1.593418	1.749608
H	-0.672795	-3.373544	-1.296558
H	-3.580706	-1.449609	1.151503
H	0.818570	-0.105846	2.505538
H	1.484370	1.513215	2.193026
H	-2.902827	-3.334204	-0.288275
H	0.709852	-1.840798	-3.123266
H	1.205947	-3.341207	-2.339282
H	2.413480	-2.171561	-2.822946
H	-1.139395	0.016477	3.669591
H	-2.777587	-0.598213	3.520203
H	-2.505905	1.080125	3.984083
H	-0.797707	2.978707	-1.386123
H	-1.541474	1.405877	-1.014905
H	4.427769	0.093349	0.846087
H	3.670941	1.618104	1.350135
H	3.224856	0.872954	-0.190958

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	1.786583
O2	C18	1.407304
O2	C13	1.386493
O3	C14	1.210129
N4	C14	1.368174
N4	C13	1.456841
N4	C5	1.428002
C5	C7	1.401094
C5	C6	1.401703
C6	C10	1.391461
C6	C8	1.507583
C7	C9	1.507697
C7	C11	1.390235
C8	H19	1.087764
C8	H20	1.092960
C8	C15	1.522866
C9	H22	1.090040
C9	C16	1.528411
C9	H21	1.092995
C10	C12	1.383637
C10	H23	1.081413
C11	C12	1.381842
C11	H24	1.083797
C12	H27	1.082176
C13	H26	1.094808
C13	H25	1.089556
C14	C17	1.522371
C15	H30	1.089602
C15	H28	1.089950
C15	H29	1.089952
C16	H31	1.089780
C16	H33	1.090043
C16	H32	1.089973
C17	H34	1.086802
C17	H35	1.086987
C18	H36	1.089010
C18	H37	1.095009
C18	H38	1.093995

Total SCF energy

	Value	Units
Total Energy	-1211.01990412	Eh
Nuclear Repulsion	1580.25868167	Eh
Electronic Energy	-2791.27858580	Eh
One Electron Energy	-4795.92395174	Eh
Two Electron Energy	2004.64536594	Eh
Potential Energy	-2418.00056874	Eh
Kinetic Energy	1206.98066461	Eh
Virial Ratio	2.00334657
Dispersion correction	-0.022518262	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.21261	-1.07425	-0.86164
y	-8.32314	7.73635	-0.58680
z	11.94961	-11.51238	0.43723
μ [Debye]			2.87338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.01990412	Eh
Final Single Point Energy	-1211.04242239
Nuclear Repulsion	1580.25868167	Eh
Dispersion correction	-0.022518262	Eh

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