metolachlor_CONF33_gas

Title:	metolachlor_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367429
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_CONF33_gas
Cl	1.747684	1.602415	2.207821
O	-2.048089	-0.674204	-2.186386
O	-0.731971	3.019982	0.290146
N	-0.564113	0.785919	-0.046374
C	-2.031027	0.697062	-0.216075
C	0.291375	-0.304711	-0.386433
C	0.506521	-1.346411	0.521576
C	-2.459035	-0.614266	-0.852574
C	0.895130	-0.304994	-1.653101
C	-2.775382	0.879037	1.104513
C	-0.132650	-1.352889	1.886741
C	-0.051484	2.019257	0.228354
C	1.324773	-2.403653	0.126685
C	1.711550	-1.372045	-2.000784
C	0.701430	0.830115	-2.614977
C	1.919899	-2.420778	-1.120025
C	0.734692	-1.934989	2.995765
C	1.441741	2.106559	0.519558
C	-1.992652	-1.975105	-2.697757
H	-2.329971	1.507175	-0.887619
H	-2.067473	-1.463216	-0.274487
H	-3.555016	-0.674302	-0.782904
H	-2.637253	0.025902	1.768398
H	-3.843890	0.981818	0.912168
H	-2.453667	1.776759	1.625202
H	-0.405157	-0.334876	2.158563
H	-1.074359	-1.911595	1.838530
H	1.504796	-3.224343	0.808066
H	2.184814	-1.382951	-2.974856
H	1.082853	0.565467	-3.599904
H	-0.346410	1.097038	-2.726121
H	1.237718	1.730170	-2.304485
H	2.553946	-3.250129	-1.405418
H	1.697991	-1.428174	3.040865
H	0.918810	-3.001935	2.872620
H	0.243931	-1.806298	3.960133
H	2.065624	1.484780	-0.116552
H	1.742520	3.146814	0.429379
H	-1.665310	-1.911557	-3.734602
H	-2.970173	-2.473526	-2.677305
H	-1.276235	-2.597830	-2.147908

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	1.788294
O2	C8	1.396969
O2	C19	1.398898
O3	C12	1.211747
N4	C12	1.363593
N4	C5	1.479368
N4	C6	1.427226
C5	H20	1.093902
C5	C10	1.526804
C5	C8	1.519178
C6	C7	1.398537
C6	C9	1.403199
C7	C13	1.394000
C7	C11	1.507401
C8	H22	1.099833
C8	H21	1.099191
C9	C15	1.500399
C9	C14	1.387812
C10	H23	1.089799
C10	H24	1.090537
C10	H25	1.086518
C11	H26	1.088346
C11	H27	1.096035
C11	C17	1.523501
C12	C18	1.523858
C13	H28	1.081767
C13	C16	1.381577
C14	C16	1.385275
C14	H29	1.083012
C15	H30	1.088854
C15	H32	1.092753
C15	H31	1.087000
C16	H33	1.082261
C17	H35	1.089696
C17	H36	1.089685
C17	H34	1.089422
C18	H38	1.086614
C18	H37	1.086497
C19	H39	1.089146
C19	H41	1.096984
C19	H40	1.097447

Total SCF energy

	Value	Units
Total Energy	-1250.33326805	Eh
Nuclear Repulsion	1756.65339553	Eh
Electronic Energy	-3006.98666359	Eh
One Electron Energy	-5200.73780421	Eh
Two Electron Energy	2193.75114062	Eh
Potential Energy	-2496.41213800	Eh
Kinetic Energy	1246.07886995	Eh
Virial Ratio	2.00341423
Dispersion correction	-0.026374863	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.27845	11.31027	0.03182
y	-14.58306	13.06402	-1.51903
z	-6.47813	5.86281	-0.61532
μ [Debye]			4.16661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.33326805	Eh
Final Single Point Energy	-1250.35964292
Nuclear Repulsion	1756.65339553	Eh
Dispersion correction	-0.026374863	Eh

Report data

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