metolachlor_CONF146_gas

Title:	metolachlor_CONF146_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367440
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_CONF146_gas
Cl	1.130279	3.064806	2.200294
O	-3.606106	-0.925971	-0.633232
O	-1.048978	2.283026	0.476228
N	-0.231628	0.343759	-0.351405
C	-1.480296	-0.008037	-1.044308
C	0.893601	-0.509185	-0.548066
C	0.977359	-1.694777	0.202796
C	-2.708692	0.031469	-0.130194
C	1.873035	-0.174363	-1.486164
C	-1.700711	0.794075	-2.320112
C	-0.098170	-2.029678	1.206989
C	-0.143366	1.490355	0.379471
C	2.065797	-2.530097	-0.002546
C	2.952666	-1.039211	-1.655930
C	1.824189	1.071969	-2.324519
C	3.048974	-2.205187	-0.925430
C	0.160823	-3.254985	2.068813
C	1.194702	1.689239	1.092640
C	-4.832631	-0.928370	0.035721
H	-1.353147	-1.056439	-1.325556
H	-2.428005	-0.204420	0.906298
H	-3.161329	1.029319	-0.121027
H	-0.899729	0.625056	-3.039041
H	-1.766466	1.860987	-2.110912
H	-2.633655	0.480315	-2.788049
H	-0.259113	-1.165477	1.858114
H	-1.047300	-2.169803	0.681310
H	2.159757	-3.446559	0.563271
H	3.721434	-0.787326	-2.376591
H	2.777844	1.599795	-2.285006
H	1.644778	0.820835	-3.371405
H	1.046160	1.769880	-2.027481
H	3.892214	-2.867750	-1.069817
H	0.229698	-4.166477	1.474384
H	-0.658170	-3.392258	2.773707
H	1.079412	-3.159241	2.648529
H	1.470714	0.799716	1.659151
H	1.993857	1.871275	0.374649
H	-5.349950	0.036656	-0.037414
H	-4.725328	-1.167004	1.102068
H	-5.462302	-1.690661	-0.421771

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	1.767267
O2	C8	1.405379
O2	C19	1.397092
O3	C12	1.207403
N4	C12	1.362590
N4	C5	1.470730
N4	C6	1.425598
C5	C8	1.531706
C5	H20	1.092893
C5	C10	1.523037
C6	C9	1.396934
C6	C7	1.405858
C7	C11	1.509081
C7	C13	1.387308
C8	H22	1.095750
C8	H21	1.099429
C9	C15	1.502853
C9	C14	1.393695
C10	H23	1.089495
C10	H24	1.089215
C10	H25	1.089860
C11	C17	1.520262
C11	H27	1.093993
C11	H26	1.093942
C12	C18	1.529245
C13	C16	1.387054
C13	H28	1.081148
C14	C16	1.379277
C14	H29	1.083422
C15	H30	1.090697
C15	H32	1.086573
C15	H31	1.091433
C16	H33	1.082077
C17	H36	1.090433
C17	H34	1.090370
C17	H35	1.089252
C18	H37	1.090123
C18	H38	1.089632
C19	H41	1.089437
C19	H40	1.097978
C19	H39	1.097380

Total SCF energy

	Value	Units
Total Energy	-1250.33377249	Eh
Nuclear Repulsion	1676.74628808	Eh
Electronic Energy	-2927.08006057	Eh
One Electron Energy	-5040.74777855	Eh
Two Electron Energy	2113.66771798	Eh
Potential Energy	-2496.40615834	Eh
Kinetic Energy	1246.07238585	Eh
Virial Ratio	2.00341985
Dispersion correction	-0.022614056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.77675	11.27312	0.49638
y	-18.19701	16.75338	-1.44363
z	-9.33308	8.77451	-0.55858
μ [Debye]			4.13186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.33377249	Eh
Final Single Point Energy	-1250.35638654
Nuclear Repulsion	1676.74628808	Eh
Dispersion correction	-0.022614056	Eh

Report data

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