metolachlor_CONF94_gas

Title:	metolachlor_CONF94_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367406
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_CONF94_gas
Cl	1.638026	1.587239	2.399753
O	-3.370731	-1.073567	-1.595496
O	-0.928024	2.806858	0.463446
N	-0.455869	0.651929	-0.046976
C	-1.878044	0.405011	-0.360763
C	0.546659	-0.306153	-0.382268
C	0.848917	-1.357017	0.488992
C	-2.037026	-0.844820	-1.238243
C	1.195534	-0.172276	-1.618399
C	-2.739893	0.304855	0.891581
C	0.139385	-1.523831	1.808062
C	-0.121168	1.909173	0.362087
C	1.814622	-2.278324	0.088160
C	2.155667	-1.107924	-1.975487
C	0.881592	0.971090	-2.540199
C	2.461296	-2.158972	-1.127247
C	1.009660	-2.063415	2.936537
C	1.334775	2.159112	0.733544
C	-3.869923	-0.209415	-2.577840
H	-2.219059	1.274786	-0.930986
H	-1.407355	-0.769883	-2.136101
H	-1.711173	-1.734033	-0.692911
H	-3.793589	0.280329	0.617222
H	-2.589640	1.161664	1.543993
H	-2.527482	-0.604333	1.453819
H	-0.279018	-0.567727	2.116830
H	-0.717386	-2.191335	1.663659
H	2.066121	-3.105437	0.738365
H	2.663970	-1.014900	-2.927130
H	-0.189903	1.115055	-2.680249
H	1.277313	1.919749	-2.168958
H	1.323334	0.807236	-3.521814
H	3.206664	-2.888276	-1.416154
H	1.896783	-1.446073	3.073134
H	1.334388	-3.089728	2.766197
H	0.451540	-2.058379	3.872294
H	2.056527	1.663853	0.089391
H	1.504215	3.232357	0.720464
H	-3.214278	-0.164035	-3.457443
H	-4.020670	0.815311	-2.218706
H	-4.836989	-0.597276	-2.895638

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	1.787527
O2	C8	1.399544
O2	C19	1.400340
O3	C12	1.211251
N4	C12	1.363825
N4	C5	1.477164
N4	C6	1.426676
C5	H20	1.094511
C5	C10	1.523542
C5	C8	1.535358
C6	C9	1.402491
C6	C7	1.398131
C7	C11	1.507053
C7	C13	1.393578
C8	H22	1.092825
C8	H21	1.099204
C9	C15	1.501852
C9	C14	1.387373
C10	H23	1.089105
C10	H24	1.087354
C10	H25	1.089887
C11	C17	1.523806
C11	H27	1.095660
C11	H26	1.088363
C12	C18	1.523227
C13	H28	1.081727
C13	C16	1.381900
C14	H29	1.082890
C14	C16	1.384782
C15	H31	1.092872
C15	H32	1.088831
C15	H30	1.090157
C16	H33	1.082093
C17	H35	1.089854
C17	H36	1.089571
C17	H34	1.089384
C18	H38	1.086617
C18	H37	1.086803
C19	H41	1.089334
C19	H39	1.098012
C19	H40	1.096251

Total SCF energy

	Value	Units
Total Energy	-1250.33056922	Eh
Nuclear Repulsion	1723.54482909	Eh
Electronic Energy	-2973.87539831	Eh
One Electron Energy	-5134.19428153	Eh
Two Electron Energy	2160.31888322	Eh
Potential Energy	-2496.40181755	Eh
Kinetic Energy	1246.07124833	Eh
Virial Ratio	2.00341820
Dispersion correction	-0.024986529	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.98252	11.60308	0.62055
y	-10.23536	9.48442	-0.75094
z	-9.62048	8.56707	-1.05341
μ [Debye]			3.64699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.33056922	Eh
Final Single Point Energy	-1250.35555575
Nuclear Repulsion	1723.54482909	Eh
Dispersion correction	-0.024986529	Eh

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