metolachlor_CONF31_gas

Title:	metolachlor_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367430
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H22ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
metolachlor_CONF31_gas
Cl	0.985553	3.101781	1.049588
O	-2.628383	0.564582	-1.883726
O	-1.337549	1.165499	2.015663
N	-0.515836	-0.087016	0.317680
C	-1.871114	-0.628847	0.070999
C	0.632936	-0.727559	-0.240028
C	1.166317	-1.849234	0.403264
C	-2.831143	0.409183	-0.506542
C	1.202136	-0.228028	-1.417349
C	-1.852275	-1.885185	-0.787955
C	0.606391	-2.395040	1.691489
C	-0.396851	0.809325	1.339397
C	2.277766	-2.472936	-0.155405
C	2.314624	-0.877319	-1.939506
C	0.653917	0.987485	-2.099707
C	2.849675	-1.993295	-1.318499
C	1.466571	-2.043300	2.903875
C	0.980109	1.403463	1.606833
C	-3.435551	1.560655	-2.441898
H	-2.288890	-0.891457	1.048402
H	-3.852994	0.047633	-0.310372
H	-2.731516	1.363977	0.020034
H	-1.408399	-1.719856	-1.767324
H	-2.879718	-2.215660	-0.942886
H	-1.318492	-2.703223	-0.308316
H	-0.411199	-2.044832	1.863366
H	0.539018	-3.483046	1.609987
H	2.693979	-3.347719	0.330762
H	2.766645	-0.499327	-2.847913
H	-0.391750	0.857221	-2.370441
H	0.708511	1.867901	-1.458563
H	1.217990	1.205571	-3.005537
H	3.712883	-2.488678	-1.743487
H	1.525591	-0.965523	3.055570
H	2.485876	-2.412721	2.790421
H	1.051427	-2.479020	3.812486
H	1.145064	1.417778	2.682260
H	1.806428	0.894693	1.120235
H	-3.211661	1.616681	-3.506477
H	-3.247185	2.545085	-1.995789
H	-4.504538	1.339666	-2.326597

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	C18	1.787410
O2	C8	1.400677
O2	C19	1.398298
O3	C12	1.212068
N4	C5	1.480274
N4	C12	1.364364
N4	C6	1.428639
C5	C8	1.527323
C5	H20	1.094905
C5	C10	1.522019
C6	C9	1.399859
C6	C7	1.398740
C7	C11	1.506965
C7	C13	1.391558
C8	H22	1.094915
C8	H21	1.101536
C9	C15	1.497875
C9	C14	1.389912
C10	H23	1.087899
C10	H25	1.088193
C10	H24	1.090347
C11	C17	1.527583
C11	H26	1.089806
C11	H27	1.093133
C12	C18	1.523332
C13	H28	1.083899
C13	C16	1.382000
C14	C16	1.384677
C14	H29	1.082776
C15	H32	1.089159
C15	H31	1.090495
C15	H30	1.087973
C16	H33	1.082196
C17	H34	1.089999
C17	H36	1.089849
C17	H35	1.090104
C18	H37	1.088098
C18	H38	1.085554
C19	H40	1.097086
C19	H39	1.089309
C19	H41	1.097663

Total SCF energy

	Value	Units
Total Energy	-1250.33388183	Eh
Nuclear Repulsion	1719.18305204	Eh
Electronic Energy	-2969.51693387	Eh
One Electron Energy	-5125.87695613	Eh
Two Electron Energy	2156.36002226	Eh
Potential Energy	-2496.40730695	Eh
Kinetic Energy	1246.07342512	Eh
Virial Ratio	2.00341911
Dispersion correction	-0.024623807	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.76191	8.03207	0.27016
y	-15.82310	14.69391	-1.12920
z	-5.71696	5.16236	-0.55460
μ [Debye]			3.27059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.33388183	Eh
Final Single Point Energy	-1250.35850564
Nuclear Repulsion	1719.18305204	Eh
Dispersion correction	-0.024623807	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License