metolachlor_CONF166_gas

Title:	metolachlor_CONF166_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367435
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_CONF166_gas
Cl	2.025697	3.269760	1.701044
O	-3.384350	-0.780834	-1.520652
O	-0.623940	2.661362	0.746786
N	-0.339818	0.521574	0.058621
C	-1.776540	0.399742	-0.260029
C	0.596415	-0.483843	-0.321858
C	0.912123	-1.531527	0.547016
C	-2.028858	-0.794072	-1.179730
C	1.205205	-0.379459	-1.582435
C	-2.629466	0.306120	1.000502
C	0.316882	-1.659953	1.924072
C	0.096381	1.709487	0.579146
C	1.833508	-2.487379	0.123464
C	2.110251	-1.356823	-1.970514
C	0.927840	0.789232	-2.484489
C	2.422047	-2.408998	-1.123639
C	-0.627255	-2.852396	2.059065
C	1.574124	1.724121	0.974075
C	-3.749116	-1.851990	-2.340585
H	-2.066441	1.303465	-0.803954
H	-1.405072	-0.737341	-2.083036
H	-1.759515	-1.735038	-0.675185
H	-2.452362	-0.630373	1.531985
H	-3.685544	0.343967	0.740469
H	-2.425791	1.133693	1.675377
H	1.131107	-1.771000	2.645648
H	-0.210922	-0.747210	2.199281
H	2.096098	-3.299975	0.790547
H	2.583027	-1.288770	-2.942392
H	1.411166	1.699606	-2.122269
H	1.309898	0.602802	-3.486839
H	-0.133791	1.016678	-2.572166
H	3.134924	-3.161099	-1.435131
H	-1.466374	-2.775882	1.367731
H	-1.033312	-2.910222	3.068856
H	-0.118184	-3.793925	1.852343
H	1.781598	0.933018	1.695063
H	2.221043	1.548935	0.115345
H	-3.570950	-2.822928	-1.860372
H	-3.208041	-1.848676	-3.295815
H	-4.814157	-1.764881	-2.550839

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	1.766749
O2	C8	1.397770
O2	C19	1.397397
O3	C12	1.205418
N4	C5	1.476669
N4	C6	1.425538
N4	C12	1.368340
C5	H20	1.093898
C5	C10	1.524856
C5	C8	1.527975
C6	C9	1.403772
C6	C7	1.397231
C7	C11	1.505685
C7	C13	1.393556
C8	H22	1.101149
C8	H21	1.099222
C9	C15	1.502156
C9	C14	1.387427
C10	H24	1.088279
C10	H25	1.087114
C10	H23	1.091265
C11	H26	1.093602
C11	H27	1.089687
C11	C17	1.526937
C12	C18	1.529676
C13	C16	1.381227
C13	H28	1.083635
C14	C16	1.386177
C14	H29	1.082911
C15	H32	1.089256
C15	H31	1.088775
C15	H30	1.092515
C16	H33	1.082071
C17	H35	1.089910
C17	H34	1.089916
C17	H36	1.090121
C18	H38	1.089317
C18	H37	1.090281
C19	H39	1.097756
C19	H41	1.089085
C19	H40	1.097833

Total SCF energy

	Value	Units
Total Energy	-1250.33157806	Eh
Nuclear Repulsion	1692.78868478	Eh
Electronic Energy	-2943.12026284	Eh
One Electron Energy	-5072.58080487	Eh
Two Electron Energy	2129.46054203	Eh
Potential Energy	-2496.40353086	Eh
Kinetic Energy	1246.07195280	Eh
Virial Ratio	2.00341844
Dispersion correction	-0.023802968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.97471	15.37007	0.39536
y	-23.90516	21.65750	-2.24766
z	-7.63985	6.77853	-0.86132
μ [Debye]			6.20018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.33157806	Eh
Final Single Point Energy	-1250.35538103
Nuclear Repulsion	1692.78868478	Eh
Dispersion correction	-0.023802968	Eh

Report data

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