metazachlor_CONF8_gas

Title:	metazachlor_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367470
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_CONF8_gas
Cl	1.548999	-1.625863	-2.245209
O	-0.102768	-2.770469	0.461510
N	0.111625	-0.532820	0.697553
N	-2.304999	-0.314317	0.770975
N	-2.861000	0.890367	0.658866
C	0.811626	0.676848	0.413741
C	-1.083655	-0.467985	1.513469
C	1.783813	1.100334	1.330675
C	0.508856	1.416415	-0.729239
C	0.526648	-1.756338	0.257405
C	2.470620	2.277110	1.074958
C	1.225955	2.591958	-0.949582
C	2.091332	0.292407	2.558777
C	-0.560737	1.030847	-1.706303
C	2.193399	3.019952	-0.063029
C	-2.987028	-1.265976	0.096099
C	1.845434	-1.807072	-0.496175
C	-4.054879	-0.635937	-0.488434
C	-3.922331	0.708978	-0.097470
H	-1.012379	0.397154	2.168283
H	-1.148557	-1.370574	2.117797
H	3.228756	2.614074	1.770747
H	1.010340	3.177962	-1.834601
H	2.421220	-0.720733	2.319713
H	2.883694	0.761162	3.140105
H	1.224639	0.193302	3.214963
H	-0.210348	1.169643	-2.728414
H	-0.887520	-0.000325	-1.609967
H	-1.437535	1.663013	-1.564308
H	2.736693	3.935766	-0.255452
H	-2.660882	-2.292336	0.081926
H	2.552120	-1.035078	-0.201917
H	2.284538	-2.788846	-0.336812
H	-4.822628	-1.080006	-1.098173
H	-4.564449	1.542824	-0.334258

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	1.783208
O2	C10	1.210903
N3	C7	1.448660
N3	C6	1.426130
N3	C10	1.364907
N4	N5	1.331529
N4	C7	1.437565
N4	C16	1.351398
N5	C19	1.315815
C6	C9	1.394644
C6	C8	1.401876
C7	H21	1.088160
C7	H20	1.087349
C8	C11	1.386325
C8	C13	1.501848
C9	C12	1.394519
C9	C14	1.499115
C10	C17	1.519754
C11	H22	1.082791
C11	C15	1.386968
C12	C15	1.380255
C12	H23	1.083120
C13	H24	1.091985
C13	H26	1.091585
C13	H25	1.088812
C14	H27	1.089379
C14	H29	1.090216
C14	H28	1.085994
C15	H30	1.082086
C16	H31	1.077027
C16	C18	1.370742
C17	H33	1.087239
C17	H32	1.087183
C18	H34	1.076298
C18	C19	1.406847
C19	H35	1.078742

Total SCF energy

	Value	Units
Total Energy	-1242.87742143	Eh
Nuclear Repulsion	1626.16092767	Eh
Electronic Energy	-2869.03834910	Eh
One Electron Energy	-4929.01635741	Eh
Two Electron Energy	2059.97800830	Eh
Potential Energy	-2481.71600972	Eh
Kinetic Energy	1238.83858829	Eh
Virial Ratio	2.00326018
Dispersion correction	-0.021065267	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.32759	1.10139	0.77381
y	8.36559	-7.79024	0.57535
z	7.82457	-7.36265	0.46193
μ [Debye]			2.71769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1242.87742143	Eh
Final Single Point Energy	-1242.8984867
Nuclear Repulsion	1626.16092767	Eh
Dispersion correction	-0.021065267	Eh

Report data

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