metolachlor_CONF76_gas

Title:	metolachlor_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367413
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_CONF76_gas
Cl	1.025932	2.487815	2.691235
O	-3.743592	0.439649	-1.720308
O	-1.361096	1.569199	1.308563
N	-0.398778	0.138350	-0.156730
C	-1.725398	-0.335330	-0.595610
C	0.786564	-0.535095	-0.570697
C	1.246851	-1.624552	0.178832
C	-2.385507	0.709305	-1.510589
C	1.464352	-0.107931	-1.717679
C	-1.670364	-1.683498	-1.294192
C	0.560835	-2.100873	1.433875
C	-0.364826	1.113453	0.800839
C	2.398248	-2.280906	-0.242275
C	2.615189	-0.787773	-2.101858
C	0.976849	1.043523	-2.547973
C	3.079017	-1.869680	-1.374034
C	1.268278	-1.659339	2.714981
C	1.023323	1.659271	1.128378
C	-4.582993	0.912489	-0.699797
H	-2.336250	-0.440581	0.305554
H	-2.242398	1.717441	-1.103847
H	-1.903818	0.678384	-2.491843
H	-1.297273	-2.478144	-0.649901
H	-1.052248	-1.661907	-2.192897
H	-2.681523	-1.952394	-1.596407
H	-0.475911	-1.766797	1.466777
H	0.525767	-3.192939	1.410657
H	2.760559	-3.129653	0.325808
H	3.151211	-0.463775	-2.985418
H	0.253470	0.710911	-3.295286
H	0.486758	1.815130	-1.957169
H	1.801223	1.508096	-3.087329
H	3.972849	-2.391300	-1.689742
H	2.313708	-1.968711	2.719903
H	0.786618	-2.102565	3.586358
H	1.240787	-0.578402	2.850499
H	1.793105	0.893331	1.149738
H	1.305897	2.380498	0.358951
H	-5.607275	0.672000	-0.981912
H	-4.503268	1.998774	-0.575501
H	-4.380057	0.454983	0.274562

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	1.768902
O2	C8	1.400390
O2	C19	1.403430
O3	C12	1.207494
N4	C5	1.475435
N4	C12	1.367083
N4	C6	1.424757
C5	H20	1.093762
C5	C10	1.519409
C5	C8	1.537593
C6	C9	1.399083
C6	C7	1.400205
C7	C13	1.390628
C7	C11	1.507525
C8	H21	1.096475
C8	H22	1.093545
C9	C15	1.500964
C9	C14	1.390757
C10	H24	1.090965
C10	H23	1.088931
C10	H25	1.089074
C11	H27	1.092876
C11	C17	1.528614
C11	H26	1.089739
C12	C18	1.527140
C13	H28	1.083678
C13	C16	1.383268
C14	C16	1.383975
C14	H29	1.083039
C15	H32	1.089186
C15	H30	1.091964
C15	H31	1.088401
C16	H33	1.081986
C17	H36	1.089746
C17	H34	1.090256
C17	H35	1.089836
C18	H38	1.091803
C18	H37	1.086133
C19	H39	1.089301
C19	H40	1.096276
C19	H41	1.095386

Total SCF energy

	Value	Units
Total Energy	-1250.33193317	Eh
Nuclear Repulsion	1698.34396018	Eh
Electronic Energy	-2948.67589335	Eh
One Electron Energy	-5083.81926421	Eh
Two Electron Energy	2135.14337085	Eh
Potential Energy	-2496.41121530	Eh
Kinetic Energy	1246.07928213	Eh
Virial Ratio	2.00341283
Dispersion correction	-0.024457628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.11983	8.01046	0.89063
y	-13.54786	12.53218	-1.01568
z	-11.37960	10.44724	-0.93237
μ [Debye]			4.17207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.33193317	Eh
Final Single Point Energy	-1250.3563908
Nuclear Repulsion	1698.34396018	Eh
Dispersion correction	-0.024457628	Eh

Report data

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