alachlor_CONF2_gas

Title:	alachlor_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369100
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_CONF2_gas
Cl	-0.156875	1.463141	-2.654752
O	2.600073	-0.189605	1.230889
O	1.101936	2.766459	0.276645
N	0.444598	0.613171	0.542897
C	-0.490757	-0.425518	0.251257
C	-0.173921	-1.416112	-0.683894
C	-1.714203	-0.441502	0.938887
C	1.135987	-1.480118	-1.420742
C	-2.083550	0.579856	1.984899
C	-1.115303	-2.412018	-0.931166
C	-2.624368	-1.452348	0.656675
C	-2.330474	-2.433385	-0.274302
C	1.400372	0.386935	1.618593
C	0.363307	1.855979	-0.023364
C	2.015996	-2.631286	-0.938870
C	-1.950173	0.034161	3.406189
C	-0.716967	2.070371	-1.073190
C	3.505513	0.665473	0.575273
H	0.925860	-1.603442	-2.485816
H	1.677219	-0.541781	-1.330914
H	-3.118773	0.890455	1.822432
H	-1.482151	1.484404	1.892649
H	-0.887724	-3.177727	-1.663252
H	-3.578041	-1.465128	1.171446
H	0.942043	-0.318119	2.311218
H	1.561740	1.339047	2.134424
H	-3.051671	-3.210593	-0.490780
H	1.522800	-3.595621	-1.065935
H	2.266927	-2.516272	0.113343
H	2.948280	-2.661193	-1.503687
H	-2.242259	0.785669	4.139735
H	-0.925252	-0.263594	3.626260
H	-2.582220	-0.841362	3.554265
H	-0.879999	3.140400	-1.170892
H	-1.657597	1.574554	-0.845936
H	3.673857	1.591126	1.134485
H	3.178079	0.937074	-0.432628
H	4.448667	0.127286	0.494936

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	1.784312
O2	C18	1.407413
O2	C13	1.386360
O3	C14	1.210187
N4	C14	1.368149
N4	C13	1.456643
N4	C5	1.427872
C5	C7	1.403535
C5	C6	1.398631
C6	C10	1.392542
C6	C8	1.504294
C7	C11	1.389192
C7	C9	1.507889
C8	H20	1.086958
C8	H19	1.092586
C8	C15	1.527025
C9	H22	1.090137
C9	C16	1.528279
C9	H21	1.092957
C10	C12	1.381509
C10	H23	1.083537
C11	C12	1.384025
C11	H24	1.083810
C12	H27	1.082146
C13	H26	1.094824
C13	H25	1.089448
C14	C17	1.521542
C15	H28	1.090564
C15	H29	1.087817
C15	H30	1.090443
C16	H32	1.089749
C16	H31	1.090031
C16	H33	1.089931
C17	H34	1.086778
C17	H35	1.087319
C18	H38	1.088870
C18	H36	1.094482
C18	H37	1.094004

Total SCF energy

	Value	Units
Total Energy	-1211.02093626	Eh
Nuclear Repulsion	1583.08589538	Eh
Electronic Energy	-2794.10683164	Eh
One Electron Energy	-4801.60782328	Eh
Two Electron Energy	2007.50099164	Eh
Potential Energy	-2418.00752775	Eh
Kinetic Energy	1206.98659148	Eh
Virial Ratio	2.00334249
Dispersion correction	-0.022842132	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.49774	-3.36191	-0.86417
y	-10.25177	9.66212	-0.58965
z	14.40645	-13.95029	0.45616
μ [Debye]			2.90094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.02093626	Eh
Final Single Point Energy	-1211.0437784
Nuclear Repulsion	1583.08589538	Eh
Dispersion correction	-0.022842132	Eh

Report data

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