metolachlor_CONF67_gas

Title:	metolachlor_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367416
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_CONF67_gas
Cl	1.445116	2.793092	1.582249
O	-2.969676	-0.646441	0.476917
O	-1.321668	2.047909	0.438619
N	-0.404007	0.124401	-0.339466
C	-1.468984	-0.118150	-1.323801
C	0.792222	-0.637394	-0.503375
C	0.829113	-1.966119	-0.051343
C	-2.882057	0.000807	-0.757751
C	1.900679	-0.061427	-1.136829
C	-1.344525	0.751910	-2.569193
C	-0.315633	-2.610224	0.685095
C	-0.468111	1.192878	0.502753
C	1.991818	-2.700603	-0.245191
C	3.048292	-0.834548	-1.301128
C	1.940755	1.358865	-1.627458
C	3.097842	-2.142598	-0.864221
C	-0.387548	-2.207106	2.155182
C	0.569683	1.243136	1.618539
C	-4.199526	-0.447718	1.112115
H	-1.326811	-1.157403	-1.630653
H	-3.177066	1.051431	-0.676085
H	-3.555977	-0.466449	-1.494215
H	-1.420893	1.809911	-2.322676
H	-2.141550	0.511173	-3.274774
H	-0.399024	0.577821	-3.080916
H	-1.273350	-2.384836	0.220645
H	-0.191930	-3.693424	0.620433
H	2.030123	-3.725719	0.103092
H	3.912116	-0.394081	-1.784504
H	2.291008	1.391198	-2.659920
H	0.982890	1.867791	-1.592021
H	2.636680	1.950250	-1.031853
H	3.996763	-2.728928	-1.002917
H	-0.643390	-1.155155	2.265682
H	0.557779	-2.387909	2.667521
H	-1.161964	-2.778413	2.667434
H	0.030130	1.198362	2.564473
H	1.301740	0.441819	1.597462
H	-4.168313	-0.965716	2.069849
H	-5.039240	-0.851396	0.531185
H	-4.396331	0.614495	1.298385

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	1.780467
O2	C8	1.396786
O2	C19	1.398391
O3	C12	1.209856
N4	C12	1.362015
N4	C5	1.470348
N4	C6	1.427642
C5	C8	1.526872
C5	H20	1.092894
C5	C10	1.524302
C6	C7	1.403996
C6	C9	1.400599
C7	C11	1.505874
C7	C13	1.388858
C8	H21	1.094308
C8	H22	1.102214
C9	C15	1.503181
C9	C14	1.393458
C10	H25	1.089100
C10	H23	1.089022
C10	H24	1.091351
C11	C17	1.526051
C11	H27	1.092157
C11	H26	1.087996
C12	C18	1.524638
C13	C16	1.384867
C13	H28	1.083343
C14	H29	1.083446
C14	C16	1.379977
C15	H32	1.090318
C15	H30	1.090734
C15	H31	1.085250
C16	H33	1.082164
C17	H35	1.090332
C17	H36	1.090190
C17	H34	1.088240
C18	H38	1.085569
C18	H37	1.089914
C19	H40	1.097978
C19	H39	1.089289
C19	H41	1.096232

Total SCF energy

	Value	Units
Total Energy	-1250.33228172	Eh
Nuclear Repulsion	1729.20132561	Eh
Electronic Energy	-2979.53360733	Eh
One Electron Energy	-5146.11118910	Eh
Two Electron Energy	2166.57758177	Eh
Potential Energy	-2496.41829990	Eh
Kinetic Energy	1246.08601819	Eh
Virial Ratio	2.00340768
Dispersion correction	-0.025050320	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.67344	12.58813	-0.08531
y	-14.41339	13.06765	-1.34574
z	-6.51323	5.99237	-0.52086
μ [Debye]			3.67426

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.33228172	Eh
Final Single Point Energy	-1250.35733204
Nuclear Repulsion	1729.20132561	Eh
Dispersion correction	-0.025050320	Eh

Report data

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