alachlor_CONF25_gas

Title:	alachlor_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369096
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_CONF25_gas
Cl	3.184250	1.264685	-0.999627
O	-0.731739	2.590280	-0.095478
O	1.497389	-0.504487	1.474613
N	0.131157	0.436738	-0.061421
C	-0.785370	-0.660975	-0.007477
C	-0.686850	-1.640137	-1.001770
C	-1.772022	-0.715346	0.978521
C	0.425934	-1.653053	-2.016442
C	-1.866820	0.265514	2.115814
C	-1.623367	-2.666062	-1.015947
C	-2.690206	-1.760736	0.925568
C	-2.625383	-2.724553	-0.063018
C	-0.217148	1.554566	-0.887604
C	1.263177	0.392691	0.700947
C	1.586902	-2.543910	-1.573141
C	-1.423322	-0.356992	3.438751
C	2.266093	1.521275	0.517700
C	-1.153472	3.691571	-0.852849
H	0.033495	-2.017630	-2.968790
H	0.804413	-0.648449	-2.208054
H	-2.902841	0.602461	2.203463
H	-1.280117	1.158105	1.913619
H	-1.563594	-3.426176	-1.785905
H	-3.470673	-1.812306	1.675725
H	-0.962995	1.208353	-1.612959
H	0.651961	1.904644	-1.459415
H	-3.354412	-3.523875	-0.089700
H	1.997718	-2.216868	-0.619604
H	2.389808	-2.527807	-2.310478
H	1.261774	-3.577482	-1.452319
H	-1.492416	0.369518	4.249221
H	-0.393622	-0.703647	3.378238
H	-2.045901	-1.210520	3.707738
H	2.975154	1.479467	1.339631
H	1.811937	2.508946	0.481426
H	-1.965034	3.432704	-1.543722
H	-0.337136	4.130408	-1.440881
H	-1.520831	4.447100	-0.160984

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	1.791963
O2	C18	1.401539
O2	C13	1.401774
O3	C14	1.207619
N4	C14	1.365509
N4	C13	1.432981
N4	C5	1.431050
C5	C6	1.398958
C5	C7	1.395934
C6	C8	1.505993
C6	C10	1.389168
C7	C11	1.392374
C7	C9	1.504828
C8	C15	1.529048
C8	H20	1.090500
C8	H19	1.092653
C9	C16	1.527863
C9	H21	1.092957
C9	H22	1.087116
C10	H23	1.083597
C10	C12	1.384027
C11	H24	1.083754
C11	C12	1.382189
C12	H27	1.082179
C13	H26	1.097667
C13	H25	1.096490
C14	C17	1.520895
C15	H28	1.088558
C15	H30	1.090219
C15	H29	1.090222
C16	H31	1.090620
C16	H33	1.090169
C16	H32	1.088170
C17	H34	1.086318
C17	H35	1.087689
C18	H38	1.088326
C18	H36	1.096791
C18	H37	1.097617

Total SCF energy

	Value	Units
Total Energy	-1211.02026843	Eh
Nuclear Repulsion	1559.39917204	Eh
Electronic Energy	-2770.41944047	Eh
One Electron Energy	-4754.49418366	Eh
Two Electron Energy	1984.07474319	Eh
Potential Energy	-2418.00740743	Eh
Kinetic Energy	1206.98713900	Eh
Virial Ratio	2.00334149
Dispersion correction	-0.021040172	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.42261	12.63171	-0.79089
y	-1.81940	2.87744	1.05805
z	2.43592	-3.19888	-0.76296
μ [Debye]			3.87746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.02026843	Eh
Final Single Point Energy	-1211.0413086
Nuclear Repulsion	1559.39917204	Eh
Dispersion correction	-0.021040172	Eh

Report data

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