metolachlor_CONF14_gas

Title:	metolachlor_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367443
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_CONF14_gas
Cl	1.668128	1.709135	2.383542
O	-2.207032	-1.426839	-0.929899
O	-0.625605	3.144078	0.342768
N	-0.461499	0.942864	-0.161184
C	-1.886232	0.928969	-0.555632
C	0.383943	-0.179447	-0.410299
C	0.523799	-1.196924	0.537639
C	-2.210419	-0.174678	-1.549196
C	1.073822	-0.226159	-1.631333
C	-2.818536	0.901103	0.649892
C	-0.141745	-1.173288	1.887637
C	0.043163	2.136350	0.261394
C	1.351522	-2.272982	0.225872
C	1.881093	-1.322494	-1.906270
C	1.016165	0.911026	-2.612378
C	2.016685	-2.345906	-0.983099
C	-1.110650	-2.329248	2.121300
C	1.510249	2.175084	0.665955
C	-1.970936	-2.492518	-1.804166
H	-2.065452	1.867656	-1.088308
H	-3.201653	0.048215	-1.972040
H	-1.506106	-0.147989	-2.390763
H	-2.743093	-0.031774	1.204052
H	-3.852614	1.008068	0.318229
H	-2.602332	1.728839	1.321571
H	0.642499	-1.203730	2.648038
H	-0.656691	-0.227355	2.039143
H	1.481714	-3.064449	0.954244
H	2.415307	-1.367858	-2.847423
H	1.695588	1.717609	-2.323540
H	1.323311	0.582694	-3.604361
H	0.027485	1.357447	-2.703004
H	2.653458	-3.192983	-1.202519
H	-1.539728	-2.265074	3.121577
H	-0.615319	-3.297771	2.042833
H	-1.925256	-2.312064	1.400797
H	2.156240	1.515537	0.092895
H	1.855158	3.201544	0.573058
H	-1.005920	-2.391948	-2.315754
H	-2.755951	-2.592431	-2.564711
H	-1.948784	-3.406882	-1.213047

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	1.786656
O2	C8	1.396942
O2	C19	1.398483
O3	C12	1.212183
N4	C6	1.427029
N4	C12	1.362962
N4	C5	1.478393
C5	C8	1.519968
C5	H20	1.094073
C5	C10	1.524223
C6	C9	1.403225
C6	C7	1.397643
C7	C13	1.392920
C7	C11	1.505325
C8	H21	1.100465
C8	H22	1.097727
C9	C14	1.388966
C9	C15	1.502985
C10	H24	1.091219
C10	H25	1.087678
C10	H23	1.087678
C11	H26	1.092783
C11	H27	1.087618
C11	C17	1.526309
C12	C18	1.522337
C13	H28	1.083465
C13	C16	1.381800
C14	C16	1.384919
C14	H29	1.083149
C15	H31	1.089115
C15	H32	1.088574
C15	H30	1.093444
C16	H33	1.082204
C17	H36	1.087659
C17	H34	1.090312
C17	H35	1.090663
C18	H37	1.086602
C18	H38	1.086836
C19	H39	1.096856
C19	H41	1.089024
C19	H40	1.097570

Total SCF energy

	Value	Units
Total Energy	-1250.33203234	Eh
Nuclear Repulsion	1762.81146314	Eh
Electronic Energy	-3013.14349548	Eh
One Electron Energy	-5213.12637557	Eh
Two Electron Energy	2199.98288008	Eh
Potential Energy	-2496.41867237	Eh
Kinetic Energy	1246.08664002	Eh
Virial Ratio	2.00340698
Dispersion correction	-0.027134361	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.08825	13.35935	0.27110
y	-14.55911	13.33582	-1.22330
z	-11.39523	10.10469	-1.29054
μ [Debye]			4.57202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.33203234	Eh
Final Single Point Energy	-1250.3591667
Nuclear Repulsion	1762.81146314	Eh
Dispersion correction	-0.027134361	Eh

Report data

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