metazachlor_CONF15_water

Title:	metazachlor_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367459
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_CONF15_water
Cl	2.920807	-1.761062	-0.858832
O	-0.129246	-2.957107	0.318427
N	-0.160675	-0.774718	-0.284459
N	-2.453113	-0.276727	0.224446
N	-2.843012	-0.978188	1.290536
C	0.457708	0.511272	-0.315537
C	-1.537769	-0.838686	-0.732786
C	0.881363	1.016246	-1.552261
C	0.565210	1.262875	0.859411
C	0.441307	-1.884618	0.211139
C	1.434041	2.290845	-1.589402
C	1.131860	2.533450	0.777606
C	0.730626	0.241287	-2.826313
C	0.126537	0.761950	2.203955
C	1.560472	3.045539	-0.433325
C	-2.862345	1.007297	0.276573
C	1.899424	-1.763264	0.611739
C	-3.584760	1.145575	1.434879
C	-3.532096	-0.128005	2.026355
H	-1.816021	-1.868098	-0.934686
H	-1.646872	-0.274636	-1.656568
H	1.771080	2.692931	-2.536758
H	1.229268	3.124538	1.680176
H	1.507176	0.521918	-3.536625
H	0.785562	-0.835078	-2.678256
H	-0.228636	0.456325	-3.303117
H	0.989240	0.614300	2.856677
H	-0.516748	1.494696	2.691936
H	-0.418393	-0.177308	2.168317
H	1.993739	4.036173	-0.478854
H	-2.624658	1.708923	-0.506641
H	2.131148	-0.866064	1.177927
H	2.172427	-2.633547	1.200814
H	-4.081092	2.029468	1.797957
H	-3.980491	-0.451524	2.952966

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	1.790477
O2	C10	1.219538
N3	C10	1.356421
N3	C7	1.449647
N3	C6	1.427282
N4	N5	1.334397
N4	C7	1.438731
N4	C16	1.348668
N5	C19	1.318741
C6	C9	1.398916
C6	C8	1.401417
C7	H21	1.087855
C7	H20	1.085300
C8	C11	1.389761
C8	C13	1.498830
C9	C12	1.393609
C9	C14	1.500386
C10	C17	1.517008
C11	C15	1.386384
C11	H22	1.082937
C12	C15	1.382858
C12	H23	1.083285
C13	H24	1.089186
C13	H25	1.087888
C13	H26	1.092596
C14	H29	1.086473
C14	H28	1.090348
C14	H27	1.091835
C15	H30	1.082196
C16	H31	1.078053
C16	C18	1.372107
C17	H32	1.085925
C17	H33	1.085787
C18	H34	1.076772
C18	C19	1.405213
C19	H35	1.079042

Solvation input


CPCM Dielectric	-0.03821796Eh
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	-1242.89272651	Eh
Nuclear Repulsion	1635.00403699	Eh
Electronic Energy	-2877.89676350	Eh
One Electron Energy	-4946.90025781	Eh
Two Electron Energy	2069.00349431	Eh
Potential Energy	-2481.68980654	Eh
Kinetic Energy	1238.79708003	Eh
Virial Ratio	2.00330615
Dispersion correction	-0.021404861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.26053	6.54345	0.28292
y	12.17795	-9.24610	2.93185
z	1.79601	-2.28419	-0.48818
μ [Debye]			7.58892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1242.89272651	Eh
Final Single Point Energy	-1242.91413138
CPCM Dielectric	-0.03821796	Eh
Nuclear Repulsion	1635.00403699	Eh
Dispersion correction	-0.021404861	Eh

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