prochloraz_CONF234_gas

Title:	prochloraz_CONF234_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434988
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16Cl3N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
prochloraz_CONF234_gas
Cl	0.690445	1.450108	0.554630
Cl	1.839637	-3.444996	-1.304125
Cl	5.805733	-0.070815	0.000581
O	0.094341	-1.249640	-0.442646
O	-2.446571	1.558987	-1.983566
N	-2.577053	-0.113581	-0.465772
N	-3.028832	2.124770	0.134383
N	-3.069285	3.298736	2.004508
C	-3.259656	-0.699780	0.680408
C	-2.045265	-1.034930	-1.457628
C	-2.336147	-1.326318	1.716973
C	-0.552509	-0.909908	-1.667183
C	-2.663313	1.180976	-0.857021
C	-3.121806	-1.803977	2.929001
C	1.405052	-0.967842	-0.370909
C	-3.704192	3.291743	-0.146236
C	-2.659209	2.202677	1.452113
C	1.851116	0.266756	0.096019
C	2.365269	-1.910690	-0.730127
C	-3.732197	3.983342	1.021129
C	3.200132	0.554371	0.217393
C	3.720190	-1.650751	-0.615505
C	4.122867	-0.412250	-0.144889
H	-3.890538	0.054424	1.148149
H	-3.950322	-1.464064	0.306386
H	-2.539017	-0.891996	-2.421477
H	-2.274700	-2.048661	-1.127782
H	-1.571014	-0.607901	2.018090
H	-1.790487	-2.161888	1.275081
H	-0.246466	-1.600438	-2.460227
H	-0.285972	0.101990	-1.980986
H	-3.884957	-2.533006	2.650685
H	-2.467593	-2.280542	3.657705
H	-3.625471	-0.976442	3.431171
H	-4.089448	3.505967	-1.127112
H	-2.064667	1.443721	1.934187
H	-4.190791	4.940271	1.210802
H	3.521274	1.517742	0.586117
H	4.445862	-2.401201	-0.893665

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	1.719826
Cl2	C19	1.720424
Cl3	C23	1.723304
O4	C12	1.425947
O4	C15	1.342579
O5	C13	1.207880
N6	C9	1.457156
N6	C13	1.355136
N6	C10	1.454462
N7	C17	1.370804
N7	C13	1.416769
N7	C16	1.377202
N8	C17	1.294082
N8	C20	1.369369
C9	H24	1.088861
C9	C11	1.523117
C9	H25	1.095921
C10	H27	1.090454
C10	C12	1.512569
C10	H26	1.092349
C11	C14	1.521325
C11	H29	1.091417
C11	H28	1.091890
C12	H31	1.092452
C12	H30	1.095177
C14	H33	1.089091
C14	H34	1.091177
C14	H32	1.091486
C15	C19	1.392845
C15	C18	1.393279
C16	H35	1.075375
C16	C20	1.357142
C17	H36	1.077910
C18	C21	1.384665
C19	C22	1.384383
C20	H37	1.077960
C21	H38	1.080358
C21	C23	1.384574
C22	H39	1.080346
C22	C23	1.384743

Total SCF energy

	Value	Units
Total Energy	-2276.64206996	Eh
Nuclear Repulsion	2434.78347507	Eh
Electronic Energy	-4711.42554504	Eh
One Electron Energy	-7968.29543985	Eh
Two Electron Energy	3256.86989481	Eh
Potential Energy	-4547.51559079	Eh
Kinetic Energy	2270.87352083	Eh
Virial Ratio	2.00254023
Dispersion correction	-0.023288066	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.92272	38.72981	-0.19291
y	-2.54903	1.10712	-1.44191
z	8.91705	-9.27004	-0.35299
μ [Debye]			3.80499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.64206996	Eh
Final Single Point Energy	-2276.66535803
Nuclear Repulsion	2434.78347507	Eh
Dispersion correction	-0.023288066	Eh

Report data

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