alachlor_CONF64_gas

Title:	alachlor_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369085
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_CONF64_gas
Cl	-0.593341	1.628284	-2.635369
O	1.975013	0.361149	2.229532
O	1.069368	2.716258	0.026808
N	0.739837	0.484467	0.271598
C	-0.152900	-0.628790	0.275787
C	-0.025479	-1.598942	-0.728823
C	-1.097518	-0.756557	1.302213
C	1.008849	-1.485872	-1.821587
C	-1.280173	0.258689	2.402777
C	-0.867159	-2.704713	-0.684418
C	-1.922297	-1.877325	1.299118
C	-1.808796	-2.845559	0.319722
C	2.043912	0.284453	0.837012
C	0.376434	1.741366	-0.135377
C	0.500417	-1.860684	-3.209439
C	-2.600788	1.021380	2.301767
C	-0.936655	1.854252	-0.894576
C	3.210829	0.127915	2.843499
H	1.396319	-0.469007	-1.861559
H	1.861753	-2.124479	-1.566967
H	-0.449127	0.958840	2.436980
H	-1.253369	-0.271185	3.358185
H	-0.786519	-3.470249	-1.444930
H	-2.654130	-1.995997	2.089568
H	2.725627	1.038125	0.429090
H	2.402488	-0.706858	0.526112
H	-2.451114	-3.716244	0.340746
H	0.228509	-2.913224	-3.287318
H	1.273454	-1.673478	-3.954525
H	-0.372061	-1.266399	-3.476702
H	-2.655392	1.626629	1.396076
H	-2.717867	1.697120	3.149168
H	-3.458972	0.348553	2.293610
H	-1.329764	2.859139	-0.763668
H	-1.688281	1.121138	-0.617578
H	3.604628	-0.872323	2.619558
H	3.065403	0.203348	3.919629
H	3.969229	0.863247	2.546526

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	1.788655
O2	C18	1.399498
O2	C13	1.396331
O3	C14	1.207011
N4	C5	1.427003
N4	C13	1.435378
N4	C14	1.370214
C5	C6	1.402381
C5	C7	1.400778
C6	C8	1.508891
C6	C10	1.390369
C7	C9	1.508419
C7	C11	1.391543
C8	H20	1.095489
C8	C15	1.524835
C8	H19	1.088919
C9	C16	1.528373
C9	H21	1.087207
C9	H22	1.092835
C10	H23	1.082094
C10	C12	1.383768
C11	H24	1.083731
C11	C12	1.381874
C12	H27	1.082177
C13	H25	1.095060
C13	H26	1.099060
C14	C17	1.520963
C15	H29	1.089856
C15	H28	1.089881
C15	H30	1.088955
C16	H31	1.090681
C16	H32	1.090147
C16	H33	1.090524
C17	H34	1.086954
C17	H35	1.085876
C18	H37	1.088529
C18	H38	1.097304
C18	H36	1.098045

Total SCF energy

	Value	Units
Total Energy	-1211.01852079	Eh
Nuclear Repulsion	1565.55600507	Eh
Electronic Energy	-2776.57452586	Eh
One Electron Energy	-4766.57231246	Eh
Two Electron Energy	1989.99778660	Eh
Potential Energy	-2417.99684012	Eh
Kinetic Energy	1206.97831933	Eh
Virial Ratio	2.00334737
Dispersion correction	-0.021183901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.76499	-1.89943	-0.13444
y	-10.56446	9.27643	-1.28803
z	10.94210	-10.39890	0.54320
μ [Debye]			3.56954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.01852079	Eh
Final Single Point Energy	-1211.03970469
Nuclear Repulsion	1565.55600507	Eh
Dispersion correction	-0.021183901	Eh

Report data

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