metolachlor_CONF57_octanol

Title:	metolachlor_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367372
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_CONF57_octanol
Cl	1.218365	2.874615	1.010362
O	-3.820920	0.339224	-1.153320
O	-1.444569	1.178114	1.895613
N	-0.470657	-0.058677	0.271262
C	-1.797343	-0.486814	-0.222554
C	0.724655	-0.649879	-0.241085
C	1.236599	-1.792452	0.388155
C	-2.457745	0.648848	-1.005914
C	1.354280	-0.088910	-1.357429
C	-1.727605	-1.753352	-1.057571
C	0.581210	-2.436671	1.583039
C	-0.436347	0.783180	1.331342
C	2.413395	-2.348615	-0.104430
C	2.531740	-0.674290	-1.814905
C	0.798921	1.090249	-2.097707
C	3.061591	-1.792147	-1.193614
C	1.346044	-2.207509	2.882794
C	0.916141	1.293151	1.801048
C	-4.521470	1.324135	-1.867185
H	-2.413559	-0.691821	0.657303
H	-2.337749	1.607224	-0.485643
H	-1.976826	0.752230	-1.988219
H	-1.136805	-1.621666	-1.965134
H	-2.737891	-2.029033	-1.360568
H	-1.321595	-2.596642	-0.499768
H	-0.445098	-2.091282	1.706431
H	0.517149	-3.512170	1.399651
H	2.822582	-3.232171	0.371850
H	3.036999	-0.245050	-2.671761
H	0.198905	1.747648	-1.474697
H	1.603795	1.686572	-2.527172
H	0.170617	0.759510	-2.927673
H	3.977874	-2.234575	-1.563403
H	1.399196	-1.149934	3.143221
H	2.367812	-2.585011	2.820042
H	0.855110	-2.723159	3.709624
H	0.870524	1.468390	2.872998
H	1.761925	0.651586	1.577998
H	-4.128477	1.460802	-2.881996
H	-4.494100	2.297588	-1.362822
H	-5.562455	1.009706	-1.944883

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	1.793754
O2	C8	1.405646
O2	C19	1.403718
O3	C12	1.221019
N4	C5	1.478936
N4	C12	1.354131
N4	C6	1.428562
C5	H20	1.093571
C5	C8	1.529546
C5	C10	1.518629
C6	C9	1.399049
C6	C7	1.401250
C7	C11	1.507415
C7	C13	1.391692
C8	H22	1.098587
C8	H21	1.097071
C9	C14	1.392252
C9	C15	1.498950
C10	H25	1.089553
C10	H23	1.090897
C10	H24	1.090177
C11	H27	1.092901
C11	C17	1.525401
C11	H26	1.089875
C12	C18	1.519841
C13	H28	1.083950
C13	C16	1.384246
C14	H29	1.083391
C14	C16	1.384323
C15	H31	1.089891
C15	H30	1.086432
C15	H32	1.092244
C16	H33	1.082618
C17	H34	1.090464
C17	H36	1.091127
C17	H35	1.091080
C18	H37	1.087137
C18	H38	1.084762
C19	H39	1.096797
C19	H41	1.090207
C19	H40	1.096696

Solvation input


CPCM Dielectric	-0.02633690Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1250.35583295	Eh
Nuclear Repulsion	1705.92933998	Eh
Electronic Energy	-2956.28517294	Eh
One Electron Energy	-5099.32424478	Eh
Two Electron Energy	2143.03907184	Eh
Potential Energy	-2496.37798823	Eh
Kinetic Energy	1246.02215528	Eh
Virial Ratio	2.00347801
Dispersion correction	-0.024351886	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.82523	9.10148	1.27625
y	-14.73853	13.39188	-1.34666
z	-7.10730	5.97964	-1.12766
μ [Debye]			5.51864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35583295	Eh
Final Single Point Energy	-1250.38018484
CPCM Dielectric	-0.0263369	Eh
Nuclear Repulsion	1705.92933998	Eh
Dispersion correction	-0.024351886	Eh

Report data

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