prochloraz_CONF110_gas

Title:	prochloraz_CONF110_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210851
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H16Cl3N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
prochloraz_CONF110_gas
Cl	0.593832	-0.258808	-2.916469
Cl	1.935114	-2.098266	1.957256
Cl	4.188461	2.376675	0.048471
O	0.429750	-2.075665	-0.543572
O	-3.844668	0.996254	-0.058401
N	-2.611739	-0.595905	1.001087
N	-1.621796	1.386937	0.227164
N	-0.256871	2.840905	-0.717479
C	-3.809648	-1.353068	1.337649
C	-1.341402	-1.306862	0.976771
C	-4.324463	-2.270864	0.235356
C	-0.950549	-1.751839	-0.437278
C	-2.791947	0.592542	0.366110
C	-5.610432	-2.968984	0.652838
C	1.294391	-1.047644	-0.433675
C	-0.675440	1.715370	1.176655
C	-1.320775	2.121290	-0.885580
C	1.468246	-0.100009	-1.441984
C	2.088453	-0.924689	0.706396
C	0.146209	2.610516	0.569954
C	2.352434	0.955484	-1.305522
C	2.996654	0.108031	0.857378
C	3.105023	1.050881	-0.149536
H	-3.583256	-1.937744	2.233146
H	-4.590867	-0.646073	1.615964
H	-1.432422	-2.168145	1.637767
H	-0.550136	-0.691489	1.398983
H	-3.568730	-3.022622	-0.008774
H	-4.495264	-1.684770	-0.669370
H	-1.481167	-2.658571	-0.725202
H	-1.224083	-0.977319	-1.157703
H	-6.401254	-2.247621	0.862221
H	-5.971120	-3.632095	-0.132296
H	-5.466400	-3.572358	1.550724
H	-0.703942	1.334788	2.182799
H	-1.915766	2.062904	-1.783322
H	1.006811	3.105783	0.990518
H	2.437584	1.695478	-2.087270
H	3.596634	0.179912	1.752915

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	1.721605
Cl2	C19	1.722047
Cl3	C23	1.723593
O4	C12	1.421755
O4	C15	1.347779
O5	C13	1.204747
N6	C9	1.456556
N6	C10	1.455956
N6	C13	1.359440
N7	C13	1.421134
N7	C16	1.380214
N7	C17	1.366780
N8	C20	1.368589
N8	C17	1.295375
C9	C11	1.523953
C9	H24	1.093167
C9	H25	1.089773
C10	C12	1.533071
C10	H26	1.089499
C10	H27	1.087680
C11	C14	1.521637
C11	H28	1.093559
C11	H29	1.091425
C12	H31	1.092572
C12	H30	1.089320
C14	H34	1.091332
C14	H32	1.090690
C14	H33	1.089150
C15	C19	1.394781
C15	C18	1.394606
C16	C20	1.358116
C16	H35	1.076095
C17	H36	1.078593
C18	C21	1.383646
C19	C22	1.383523
C20	H37	1.078332
C21	C23	1.382677
C21	H38	1.079802
C22	C23	1.383686
C22	H39	1.080338

Total SCF energy

	Value	Units
Total Energy	-2276.63545532	Eh
Nuclear Repulsion	2532.58050618	Eh
Electronic Energy	-4809.21596150	Eh
One Electron Energy	-8163.73581682	Eh
Two Electron Energy	3354.51985532	Eh
Potential Energy	-4547.50964068	Eh
Kinetic Energy	2270.87418536	Eh
Virial Ratio	2.00253703
Dispersion correction	-0.027177885	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.23661	40.86961	-0.36701
y	-13.62537	12.28870	-1.33667
z	8.41291	-7.47638	0.93653
μ [Debye]			4.25207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63545532	Eh
Final Single Point Energy	-2276.6626332
Nuclear Repulsion	2532.58050618	Eh
Dispersion correction	-0.027177885	Eh

Report data

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