metolachlor_CONF58_gas

Title:	metolachlor_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367419
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_CONF58_gas
Cl	1.692213	2.755717	1.064845
O	-2.982462	-0.563903	0.608788
O	-1.473159	2.198925	0.298991
N	-0.448243	0.265100	-0.304034
C	-1.498767	-0.155713	-1.241549
C	0.775998	-0.472596	-0.327736
C	0.896054	-1.643843	0.435799
C	-2.916655	-0.040676	-0.684912
C	1.838924	-0.022630	-1.121998
C	-1.434010	0.555688	-2.588445
C	-0.198935	-2.153333	1.333608
C	-0.583324	1.390314	0.447976
C	2.085570	-2.359552	0.377086
C	3.012115	-0.772426	-1.149765
C	1.794142	1.227764	-1.954485
C	3.138316	-1.933689	-0.413063
C	-0.939570	-3.351771	0.743919
C	0.437441	1.587392	1.561991
C	-4.184883	-0.270949	1.260219
H	-1.300682	-1.216834	-1.411181
H	-3.254035	0.999778	-0.710390
H	-3.568708	-0.608045	-1.368237
H	-1.532907	1.633994	-2.470571
H	-2.244637	0.211428	-3.232985
H	-0.500677	0.345325	-3.106167
H	0.248016	-2.449876	2.286221
H	-0.917699	-1.368281	1.555044
H	2.188267	-3.257964	0.974455
H	3.839677	-0.427044	-1.757767
H	0.928103	1.852873	-1.763992
H	2.677387	1.836587	-1.766044
H	1.794150	0.977990	-3.017246
H	4.060563	-2.499067	-0.442689
H	-0.261513	-4.182727	0.546892
H	-1.429860	-3.095779	-0.194207
H	-1.710757	-3.702198	1.429524
H	-0.086218	2.019176	2.411939
H	0.942254	0.676468	1.870919
H	-5.053505	-0.707868	0.751022
H	-4.349074	0.809617	1.345820
H	-4.132350	-0.692640	2.263260

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	1.785102
O2	C19	1.398571
O2	C8	1.397053
O3	C12	1.211550
N4	C6	1.429519
N4	C5	1.469564
N4	C12	1.360100
C5	C10	1.524603
C5	C8	1.527575
C5	H20	1.092699
C6	C7	1.403289
C6	C9	1.401119
C7	C11	1.504873
C7	C13	1.389473
C8	H21	1.094084
C8	H22	1.101823
C9	C15	1.502839
C9	C14	1.392603
C10	H25	1.087842
C10	H23	1.089229
C10	H24	1.091358
C11	H26	1.093240
C11	H27	1.087181
C11	C17	1.527261
C12	C18	1.523755
C13	C16	1.383463
C13	H28	1.083762
C14	H29	1.083427
C14	C16	1.381010
C15	H32	1.091718
C15	H30	1.084930
C15	H31	1.089173
C16	H33	1.082160
C17	H35	1.089035
C17	H36	1.089763
C17	H34	1.090444
C18	H38	1.086303
C18	H37	1.087689
C19	H39	1.097581
C19	H41	1.089346
C19	H40	1.096316

Total SCF energy

	Value	Units
Total Energy	-1250.33196966	Eh
Nuclear Repulsion	1730.99905952	Eh
Electronic Energy	-2981.33102918	Eh
One Electron Energy	-5149.78763844	Eh
Two Electron Energy	2168.45660926	Eh
Potential Energy	-2496.41961689	Eh
Kinetic Energy	1246.08764723	Eh
Virial Ratio	2.00340612
Dispersion correction	-0.024973639	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.84233	14.72546	-0.11687
y	-16.64627	15.40339	-1.24288
z	-7.01962	6.77790	-0.24173
μ [Debye]			3.23203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.33196966	Eh
Final Single Point Energy	-1250.3569433
Nuclear Repulsion	1730.99905952	Eh
Dispersion correction	-0.024973639	Eh

Report data

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