metolachlor_CONF55_gas

Title:	metolachlor_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367422
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_CONF55_gas
Cl	2.462609	2.377728	0.559459
O	-2.306315	-1.356765	-1.117159
O	-0.816789	2.874581	0.983343
N	-0.621090	0.799859	0.099953
C	-1.940896	0.942091	-0.550987
C	0.227572	-0.311966	-0.186986
C	0.181299	-1.452865	0.626374
C	-2.143248	-0.077380	-1.658305
C	1.085010	-0.246084	-1.290388
C	-3.093548	0.892984	0.448720
C	-0.723728	-1.551572	1.825932
C	-0.183847	1.849893	0.849799
C	1.002313	-2.526533	0.307251
C	1.896956	-1.342380	-1.570114
C	1.154629	0.941984	-2.207763
C	1.855473	-2.476080	-0.782557
C	0.006742	-1.918051	3.115388
C	1.152515	1.690469	1.560247
C	-2.014550	-2.388188	-2.014948
H	-1.954543	1.925313	-1.032187
H	-3.036767	0.224225	-2.225357
H	-1.305862	-0.046340	-2.367026
H	-3.178634	-0.082804	0.922214
H	-4.032384	1.089696	-0.071709
H	-2.982850	1.653232	1.217431
H	-1.251833	-0.611962	1.974170
H	-1.499551	-2.293349	1.618313
H	0.972994	-3.420170	0.918399
H	2.567569	-1.298463	-2.419991
H	2.177650	1.308707	-2.282059
H	0.837393	0.665120	-3.215252
H	0.538839	1.776429	-1.883571
H	2.488542	-3.322433	-1.015156
H	0.787221	-1.193541	3.351587
H	0.479412	-2.898414	3.061501
H	-0.688243	-1.939639	3.954736
H	1.111334	2.268699	2.480197
H	1.419899	0.661692	1.785573
H	-2.162121	-3.333460	-1.494433
H	-0.973718	-2.346513	-2.359458
H	-2.669863	-2.375670	-2.895626

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	1.786126
O2	C8	1.398662
O2	C19	1.398208
O3	C12	1.211790
N4	C12	1.362359
N4	C5	1.478459
N4	C6	1.427836
C5	C8	1.518690
C5	H20	1.094744
C5	C10	1.526575
C6	C9	1.398941
C6	C7	1.401908
C7	C13	1.388764
C7	C11	1.505907
C8	H21	1.100404
C8	H22	1.097481
C9	C15	1.502641
C9	C14	1.392612
C10	H24	1.091309
C10	H25	1.086806
C10	H23	1.087933
C11	H26	1.087996
C11	H27	1.093270
C11	C17	1.526627
C12	C18	1.521846
C13	C16	1.384958
C13	H28	1.083028
C14	H29	1.083486
C14	C16	1.381030
C15	H30	1.089301
C15	H32	1.086552
C15	H31	1.091937
C16	H33	1.082216
C17	H34	1.090803
C17	H35	1.089694
C17	H36	1.089943
C18	H38	1.086576
C18	H37	1.087361
C19	H39	1.089152
C19	H40	1.097158
C19	H41	1.097809

Total SCF energy

	Value	Units
Total Energy	-1250.33090673	Eh
Nuclear Repulsion	1755.92673015	Eh
Electronic Energy	-3006.25763688	Eh
One Electron Energy	-5199.34344226	Eh
Two Electron Energy	2193.08580539	Eh
Potential Energy	-2496.42217465	Eh
Kinetic Energy	1246.09126792	Eh
Virial Ratio	2.00340235
Dispersion correction	-0.026549805	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.79140	14.71396	-0.07744
y	-16.61668	15.04297	-1.57371
z	-2.52216	1.94308	-0.57908
μ [Debye]			4.26681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.33090673	Eh
Final Single Point Energy	-1250.35745653
Nuclear Repulsion	1755.92673015	Eh
Dispersion correction	-0.026549805	Eh

Report data

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