metazachlor_CONF14_water

Title:	metazachlor_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367460
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_CONF14_water
Cl	2.330963	-2.140396	1.115193
O	-0.277636	-2.761047	-0.711639
N	-0.203539	-0.499129	-0.765305
N	-2.428913	-0.251701	0.157523
N	-2.801033	0.960927	0.572087
C	0.529040	0.715298	-0.591660
C	-1.625126	-0.394032	-1.029268
C	0.997442	1.370270	-1.739803
C	0.734893	1.232719	0.688088
C	0.368040	-1.725328	-0.684651
C	1.678998	2.569209	-1.584847
C	1.428481	2.438991	0.798801
C	0.795927	0.778071	-3.101925
C	0.244203	0.574523	1.943237
C	1.891952	3.102850	-0.320943
C	-2.790342	-1.222443	1.022557
C	1.879162	-1.781901	-0.579782
C	-3.451222	-0.605083	2.054620
C	-3.428202	0.757971	1.713947
H	-1.957944	-1.269176	-1.581239
H	-1.807188	0.482729	-1.645339
H	2.054314	3.084271	-2.460221
H	1.600955	2.856149	1.783587
H	1.312793	1.370023	-3.856996
H	1.178141	-0.244225	-3.161344
H	-0.260712	0.740576	-3.380521
H	1.038906	0.539668	2.687977
H	-0.573771	1.151104	2.377772
H	-0.112729	-0.440976	1.796544
H	2.426396	4.037712	-0.212752
H	-2.563593	-2.260422	0.841816
H	2.235502	-2.603244	-1.197748
H	2.388839	-0.869297	-0.872072
H	-3.894098	-1.067813	2.920480
H	-3.847953	1.590226	2.257784

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	1.790414
O2	C10	1.220795
N3	C10	1.355275
N3	C7	1.449700
N3	C6	1.428866
N4	C7	1.440418
N4	N5	1.334467
N4	C16	1.349539
N5	C19	1.318475
C6	C9	1.395656
C6	C8	1.402363
C7	H21	1.086922
C7	H20	1.086884
C8	C11	1.387798
C8	C13	1.498894
C9	C12	1.395856
C9	C14	1.499799
C10	C17	1.515813
C11	C15	1.388372
C11	H22	1.082788
C12	C15	1.381789
C12	H23	1.083315
C13	H25	1.093027
C13	H24	1.089812
C13	H26	1.093393
C14	H28	1.091031
C14	H29	1.086351
C14	H27	1.089681
C15	H30	1.082267
C16	C18	1.372243
C16	H31	1.077721
C17	H32	1.087872
C17	H33	1.085380
C18	H34	1.077020
C18	C19	1.405171
C19	H35	1.079165

Solvation input


CPCM Dielectric	-0.03298949Eh
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	-1242.89346845	Eh
Nuclear Repulsion	1624.83008828	Eh
Electronic Energy	-2867.72355673	Eh
One Electron Energy	-4926.69082908	Eh
Two Electron Energy	2058.96727234	Eh
Potential Energy	-2481.66611577	Eh
Kinetic Energy	1238.77264732	Eh
Virial Ratio	2.00332654
Dispersion correction	-0.021168309	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.51830	4.20028	0.68199
y	10.28785	-9.26438	1.02346
z	-5.32444	4.28143	-1.04301
μ [Debye]			4.09888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1242.89346845	Eh
Final Single Point Energy	-1242.91463676
CPCM Dielectric	-0.03298949	Eh
Nuclear Repulsion	1624.83008828	Eh
Dispersion correction	-0.021168309	Eh

Report data

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