metazachlor_CONF2_octanol

Title:	metazachlor_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367466
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
metazachlor_CONF2_octanol
Cl	3.032943	-1.749229	-0.312841
O	-0.278479	-2.821549	-0.168556
N	0.001798	-0.640269	0.353281
N	-2.353095	-0.326328	0.754883
N	-2.758500	0.942594	0.781056
C	0.615746	0.621422	0.095782
C	-1.076930	-0.683464	1.318993
C	1.545990	1.111809	1.020118
C	0.254895	1.352241	-1.042009
C	0.327240	-1.776138	-0.316949
C	2.132307	2.348161	0.773090
C	0.875795	2.580226	-1.256792
C	1.900165	0.366228	2.271915
C	-0.774439	0.885260	-2.029520
C	1.805126	3.075881	-0.359295
C	-3.205527	-1.124698	0.079085
C	1.514186	-1.718004	-1.260266
C	-4.234624	-0.324857	-0.351299
C	-3.898146	0.956493	0.119013
H	-0.869467	0.022398	2.119545
H	-1.144866	-1.679676	1.747110
H	2.859907	2.738674	1.474438
H	0.619406	3.153875	-2.139634
H	1.287569	0.705816	3.110734
H	1.763611	-0.709182	2.183353
H	2.939540	0.546068	2.545510
H	-0.448676	1.091694	-3.049223
H	-1.003239	-0.176384	-1.969608
H	-1.713437	1.422201	-1.880662
H	2.277959	4.032355	-0.543145
H	-3.025169	-2.180940	-0.037774
H	1.499613	-2.603159	-1.890719
H	1.534013	-0.833649	-1.892032
H	-5.105286	-0.621045	-0.912448
H	-4.448736	1.878064	0.003859

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	C17	1.790311
O2	C10	1.217292
N3	C7	1.448489
N3	C6	1.426570
N3	C10	1.358425
N4	C7	1.440265
N4	C16	1.349347
N4	N5	1.332367
N5	C19	1.318062
C6	C9	1.399599
C6	C8	1.400082
C7	H21	1.086434
C7	H20	1.087274
C8	C11	1.390452
C8	C13	1.499442
C9	C12	1.392694
C9	C14	1.500926
C10	C17	1.517257
C11	H22	1.083416
C11	C15	1.385251
C12	C15	1.383774
C12	H23	1.083614
C13	H26	1.089723
C13	H25	1.087657
C13	H24	1.092800
C14	H27	1.090198
C14	H29	1.091871
C14	H28	1.087670
C15	H30	1.082688
C16	C18	1.372595
C16	H31	1.077883
C17	H33	1.087017
C17	H32	1.086822
C18	C19	1.405798
C18	H34	1.077343
C19	H35	1.079677

Solvation input


CPCM Dielectric	-0.02569087Eh
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	-1242.90089037	Eh
Nuclear Repulsion	1627.76965626	Eh
Electronic Energy	-2870.67054663	Eh
One Electron Energy	-4932.58322559	Eh
Two Electron Energy	2061.91267896	Eh
Potential Energy	-2481.68885068	Eh
Kinetic Energy	1238.78796031	Eh
Virial Ratio	2.00332012
Dispersion correction	-0.021124051	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.98776	7.05945	0.07169
y	9.09377	-8.33923	0.75453
z	-0.64614	0.13356	-0.51258
μ [Debye]			2.32571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1242.90089037	Eh
Final Single Point Energy	-1242.92201442
CPCM Dielectric	-0.02569087	Eh
Nuclear Repulsion	1627.76965626	Eh
Dispersion correction	-0.021124051	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License