metolachlor_CONF109_gas

Title:	metolachlor_CONF109_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367452
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_CONF109_gas
Cl	1.994753	3.362581	1.356787
O	-2.055186	-0.711121	-2.124979
O	-0.745472	2.715557	0.756904
N	-0.544393	0.543122	0.151963
C	-2.009369	0.431060	-0.009749
C	0.336527	-0.503722	-0.250749
C	0.656274	-1.540418	0.630780
C	-2.415420	-0.813543	-0.780116
C	0.888137	-0.456028	-1.541960
C	-2.732899	0.433113	1.335462
C	0.162581	-1.591838	2.053092
C	-0.050876	1.746721	0.572026
C	1.499450	-2.557175	0.185261
C	1.720305	-1.490650	-1.946747
C	0.657707	0.712428	-2.454693
C	2.017958	-2.542614	-1.094129
C	-0.802385	-2.743645	2.323716
C	1.452043	1.757869	0.855695
C	-2.046464	-1.940391	-2.792497
H	-2.343107	1.304146	-0.577126
H	-1.971364	-1.706408	-0.316640
H	-3.505345	-0.923687	-0.679479
H	-2.565151	-0.492569	1.887793
H	-3.807454	0.531233	1.177083
H	-2.422507	1.268542	1.957134
H	1.028861	-1.702584	2.711445
H	-0.307057	-0.648688	2.330750
H	1.759702	-3.362957	0.861521
H	2.149505	-1.466472	-2.940822
H	0.958937	0.468028	-3.472021
H	-0.381651	1.023744	-2.482299
H	1.250977	1.577917	-2.150160
H	2.671062	-3.339716	-1.424730
H	-1.700144	-2.669953	1.710081
H	-1.114927	-2.747606	3.367943
H	-0.343988	-3.709918	2.112914
H	1.681013	1.050270	1.653936
H	2.036581	1.456894	-0.011607
H	-1.757233	-1.756027	-3.826218
H	-3.032907	-2.421748	-2.793214
H	-1.324133	-2.638541	-2.351257

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	1.766558
O2	C19	1.398843
O2	C8	1.396036
O3	C12	1.206353
N4	C5	1.478128
N4	C6	1.426212
N4	C12	1.366990
C5	H20	1.093424
C5	C10	1.527446
C5	C8	1.519006
C6	C9	1.404911
C6	C7	1.397881
C7	C11	1.506436
C7	C13	1.393997
C8	H22	1.100089
C8	H21	1.099638
C9	C15	1.500490
C9	C14	1.388092
C10	H23	1.090915
C10	H24	1.090587
C10	H25	1.086628
C11	H26	1.093679
C11	H27	1.089581
C11	C17	1.526780
C12	C18	1.529496
C13	C16	1.380544
C13	H28	1.083671
C14	C16	1.386428
C14	H29	1.083043
C15	H30	1.088773
C15	H32	1.092603
C15	H31	1.085332
C16	H33	1.082226
C17	H36	1.090068
C17	H35	1.090004
C17	H34	1.089931
C18	H38	1.088340
C18	H37	1.091014
C19	H39	1.089139
C19	H41	1.097209
C19	H40	1.097622

Total SCF energy

	Value	Units
Total Energy	-1250.33194900	Eh
Nuclear Repulsion	1725.23639945	Eh
Electronic Energy	-2975.56834845	Eh
One Electron Energy	-5137.71081435	Eh
Two Electron Energy	2162.14246590	Eh
Potential Energy	-2496.41479276	Eh
Kinetic Energy	1246.08284375	Eh
Virial Ratio	2.00340997
Dispersion correction	-0.025555203	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.76094	14.66138	-0.09956
y	-24.40139	22.06659	-2.33480
z	-4.21672	3.78039	-0.43633
μ [Debye]			6.04263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.331949	Eh
Final Single Point Energy	-1250.35750421
Nuclear Repulsion	1725.23639945	Eh
Dispersion correction	-0.025555203	Eh

Report data

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