metolachlor_CONF13_gas

Title:	metolachlor_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367445
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_CONF13_gas
Cl	2.102482	2.725865	0.607319
O	-3.582680	-1.027963	-0.635942
O	-1.301976	2.219762	0.913657
N	-0.318991	0.454564	-0.099506
C	-1.534737	0.116819	-0.862448
C	0.814114	-0.406357	-0.229731
C	0.971276	-1.478543	0.660535
C	-2.763659	-0.100393	0.029008
C	1.738336	-0.188075	-1.258788
C	-1.848471	1.098631	-1.985880
C	-0.003192	-1.779787	1.768672
C	-0.331700	1.509249	0.757466
C	2.070600	-2.316373	0.511391
C	2.819800	-1.055889	-1.376102
C	1.606924	0.924522	-2.256472
C	2.989810	-2.112320	-0.501586
C	-0.973295	-2.901960	1.402180
C	0.933478	1.774305	1.563059
C	-4.780642	-1.276015	0.038431
H	-1.313252	-0.854727	-1.309813
H	-2.468318	-0.483955	1.015856
H	-3.296161	0.842440	0.197880
H	-1.986367	2.109284	-1.606430
H	-2.771188	0.791392	-2.478116
H	-1.065506	1.113285	-2.740628
H	0.559177	-2.074530	2.658046
H	-0.567443	-0.891363	2.053652
H	2.205705	-3.138438	1.204490
H	3.542927	-0.889393	-2.165198
H	1.006409	1.753320	-1.894823
H	2.588444	1.319677	-2.515651
H	1.152284	0.559718	-3.179908
H	3.842450	-2.770600	-0.604403
H	-0.437771	-3.826278	1.184403
H	-1.568591	-2.654822	0.523325
H	-1.660861	-3.102306	2.224546
H	0.654876	2.371941	2.427077
H	1.441003	0.870419	1.891441
H	-5.353134	-1.994316	-0.547557
H	-5.386289	-0.368787	0.160596
H	-4.614620	-1.702207	1.036895

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	1.784790
O2	C19	1.396933
O2	C8	1.404756
O3	C12	1.212708
N4	C12	1.359015
N4	C6	1.429010
N4	C5	1.474514
C5	C8	1.533664
C5	C10	1.524626
C5	H20	1.092288
C6	C9	1.400283
C6	C7	1.402447
C7	C13	1.390222
C7	C11	1.506089
C8	H21	1.099188
C8	H22	1.095906
C9	C15	1.500172
C9	C14	1.391556
C10	H25	1.087609
C10	H23	1.088309
C10	H24	1.089999
C11	H26	1.092757
C11	H27	1.090362
C11	C17	1.527969
C12	C18	1.523125
C13	H28	1.083711
C13	C16	1.383007
C14	C16	1.381929
C14	H29	1.083193
C15	H31	1.089359
C15	H30	1.085502
C15	H32	1.092023
C16	H33	1.082081
C17	H36	1.090491
C17	H34	1.090219
C17	H35	1.089881
C18	H38	1.087394
C18	H37	1.086883
C19	H41	1.098241
C19	H39	1.089534
C19	H40	1.097632

Total SCF energy

	Value	Units
Total Energy	-1250.33337195	Eh
Nuclear Repulsion	1712.15695867	Eh
Electronic Energy	-2962.49033061	Eh
One Electron Energy	-5111.70752755	Eh
Two Electron Energy	2149.21719694	Eh
Potential Energy	-2496.40793685	Eh
Kinetic Energy	1246.07456490	Eh
Virial Ratio	2.00341778
Dispersion correction	-0.024641656	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.21780	17.44209	0.22429
y	-16.57279	15.32699	-1.24580
z	-3.20491	3.35718	0.15227
μ [Debye]			3.24068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.33337195	Eh
Final Single Point Energy	-1250.3580136
Nuclear Repulsion	1712.15695867	Eh
Dispersion correction	-0.024641656	Eh

Report data

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