metolachlor_CONF162_water

Title:	metolachlor_CONF162_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367334
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_CONF162_water
Cl	1.316211	2.917775	2.264592
O	-3.654009	-0.696684	-1.237847
O	-1.039948	2.147127	0.808431
N	-0.244412	0.376652	-0.357009
C	-1.452350	0.207822	-1.188133
C	0.810827	-0.569324	-0.554857
C	0.946692	-1.673102	0.295568
C	-2.569360	-0.442878	-0.375875
C	1.666385	-0.379891	-1.650114
C	-1.908288	1.477968	-1.902374
C	0.074194	-1.902217	1.504856
C	-0.131859	1.379454	0.540599
C	1.947967	-2.601163	0.006752
C	2.656508	-1.322759	-1.894239
C	1.528007	0.810271	-2.549373
C	2.791112	-2.433970	-1.076266
C	0.861059	-2.151979	2.787900
C	1.234858	1.493755	1.204847
C	-4.763673	-1.227371	-0.551349
H	-1.149329	-0.506509	-1.956376
H	-2.211555	-1.380287	0.067756
H	-2.875825	0.215172	0.447758
H	-2.536033	2.113889	-1.282366
H	-2.483436	1.206508	-2.786938
H	-1.057850	2.066608	-2.243777
H	-0.593507	-1.057517	1.666300
H	-0.574614	-2.761152	1.311542
H	2.064927	-3.471314	0.640469
H	3.325809	-1.183341	-2.734029
H	0.657908	0.720905	-3.202235
H	1.415930	1.739668	-1.990305
H	2.403136	0.909169	-3.189549
H	3.559791	-3.167463	-1.282169
H	1.536124	-1.323811	3.009586
H	1.456862	-3.062995	2.737985
H	0.178443	-2.256435	3.631698
H	1.449949	0.618555	1.815653
H	2.024496	1.583361	0.459489
H	-5.154048	-0.528410	0.197063
H	-4.520826	-2.166729	-0.042072
H	-5.548727	-1.425037	-1.280584

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	1.776939
O2	C8	1.408502
O2	C19	1.408638
O3	C12	1.218885
N4	C5	1.475935
N4	C12	1.350548
N4	C6	1.430924
C5	C8	1.526724
C5	C10	1.526856
C5	H20	1.091919
C6	C9	1.402659
C6	C7	1.400003
C7	C13	1.395444
C7	C11	1.508683
C8	H22	1.097872
C8	H21	1.097073
C9	C15	1.498099
C9	C14	1.388863
C10	H25	1.089173
C10	H23	1.087598
C10	H24	1.089467
C11	H27	1.093660
C11	H26	1.088764
C11	C17	1.525693
C12	C18	1.523878
C13	C16	1.382670
C13	H28	1.082793
C14	C16	1.386358
C14	H29	1.082889
C15	H32	1.088787
C15	H31	1.090366
C15	H30	1.091461
C16	H33	1.082255
C17	H36	1.090353
C17	H34	1.091201
C17	H35	1.089689
C18	H37	1.088725
C18	H38	1.089549
C19	H40	1.095779
C19	H41	1.089571
C19	H39	1.095929

Solvation input


CPCM Dielectric	-0.03561461Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1250.34641941	Eh
Nuclear Repulsion	1679.43255994	Eh
Electronic Energy	-2929.77897935	Eh
One Electron Energy	-5046.12076938	Eh
Two Electron Energy	2116.34179003	Eh
Potential Energy	-2496.36147464	Eh
Kinetic Energy	1246.01505523	Eh
Virial Ratio	2.00347617
Dispersion correction	-0.022950916	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.19397	11.17651	0.98254
y	-16.64691	14.13721	-2.50969
z	-8.50994	7.73729	-0.77266
μ [Debye]			7.12654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34641941	Eh
Final Single Point Energy	-1250.36937033
CPCM Dielectric	-0.03561461	Eh
Nuclear Repulsion	1679.43255994	Eh
Dispersion correction	-0.022950916	Eh

Report data

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