metolachlor_CONF130_gas

Title:	metolachlor_CONF130_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367444
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_CONF130_gas
Cl	1.277082	2.506679	2.659128
O	-3.844470	0.209271	-1.305905
O	-1.237345	1.636437	1.472985
N	-0.416096	0.132714	-0.006901
C	-1.775075	-0.364331	-0.303706
C	0.730047	-0.544597	-0.515633
C	1.267628	-1.615846	0.209375
C	-2.511452	0.623334	-1.209665
C	1.300324	-0.133298	-1.725191
C	-1.767456	-1.753560	-0.922216
C	0.715468	-2.062809	1.538916
C	-0.292966	1.145429	0.904644
C	2.376744	-2.277044	-0.306684
C	2.412614	-0.817515	-2.203556
C	0.750097	1.013061	-2.523130
C	2.945682	-1.886397	-1.505434
C	1.566857	-1.613615	2.726446
C	1.124267	1.682441	1.101246
C	-4.615972	1.027283	-2.134099
H	-2.317937	-0.404090	0.644575
H	-2.447143	1.638040	-0.797256
H	-2.035237	0.638511	-2.202291
H	-2.796393	-2.059005	-1.100623
H	-1.314217	-2.498323	-0.270491
H	-1.240763	-1.778019	-1.877279
H	-0.305553	-1.709504	1.680927
H	0.660173	-3.154542	1.538138
H	2.796268	-3.111984	0.242149
H	2.864789	-0.505224	-3.136899
H	0.286773	1.778828	-1.903767
H	1.537311	1.487705	-3.108091
H	-0.010732	0.673092	-3.228978
H	3.808214	-2.411466	-1.894060
H	1.178794	-2.037242	3.652618
H	1.567115	-0.530290	2.846190
H	2.602697	-1.937500	2.621381
H	1.890626	0.914737	1.048971
H	1.335470	2.405519	0.310446
H	-5.634408	0.640531	-2.132626
H	-4.251576	1.032245	-3.170344
H	-4.642863	2.067299	-1.784423

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	1.769101
O2	C8	1.399159
O2	C19	1.396519
O3	C12	1.206628
N4	C5	1.477150
N4	C12	1.368089
N4	C6	1.425203
C5	H20	1.093397
C5	C8	1.529214
C5	C10	1.520714
C6	C9	1.399076
C6	C7	1.400787
C7	C13	1.390553
C7	C11	1.507427
C8	H22	1.101053
C8	H21	1.097199
C9	C15	1.501198
C9	C14	1.390746
C10	H25	1.090940
C10	H23	1.088043
C10	H24	1.088505
C11	H27	1.093133
C11	C17	1.528681
C11	H26	1.089713
C12	C18	1.528262
C13	H28	1.083671
C13	C16	1.383220
C14	C16	1.383490
C14	H29	1.083105
C15	H31	1.089574
C15	H30	1.088429
C15	H32	1.092090
C16	H33	1.081984
C17	H36	1.090369
C17	H34	1.089884
C17	H35	1.089923
C18	H38	1.092160
C18	H37	1.086006
C19	H40	1.098459
C19	H39	1.089399
C19	H41	1.097556

Total SCF energy

	Value	Units
Total Energy	-1250.33252027	Eh
Nuclear Repulsion	1690.02066922	Eh
Electronic Energy	-2940.35318949	Eh
One Electron Energy	-5067.23548102	Eh
Two Electron Energy	2126.88229154	Eh
Potential Energy	-2496.40735795	Eh
Kinetic Energy	1246.07483769	Eh
Virial Ratio	2.00341688
Dispersion correction	-0.023797616	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.02318	8.74754	0.72436
y	-13.03310	12.11385	-0.91925
z	-14.99728	13.40929	-1.58798
μ [Debye]			5.01412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.33252027	Eh
Final Single Point Energy	-1250.35631788
Nuclear Repulsion	1690.02066922	Eh
Dispersion correction	-0.023797616	Eh

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