propiconazole_RR_CONF147_gas

Title:	propiconazole_RR_CONF147_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207425
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF147_gas
Cl	0.432175	-1.177705	2.264302
Cl	0.925210	-5.277967	-1.098982
O	-0.589611	1.020416	0.620818
O	0.098171	1.302531	-1.485666
N	1.668008	2.691915	0.430783
N	1.490857	3.183444	1.660823
N	1.477183	4.838537	0.147775
C	0.423959	0.692000	-0.271959
C	-1.728257	1.490688	-0.080952
C	-1.309899	1.365363	-1.547819
C	-2.963712	0.689116	0.279727
C	1.758910	1.278246	0.201069
C	0.547413	-0.821987	-0.443574
C	-4.218635	1.217815	-0.405805
C	0.545852	-1.715054	0.627669
C	0.702056	-1.357143	-1.718829
C	-5.469031	0.451442	-0.000402
C	0.660408	-3.083541	0.430485
C	0.819120	-2.718257	-1.940005
C	1.650206	3.694896	-0.461462
C	0.790162	-3.576883	-0.855368
C	1.382736	4.469733	1.444076
H	-1.881245	2.543229	0.187170
H	-1.726441	0.458496	-2.007004
H	-1.593259	2.223213	-2.156876
H	-3.099905	0.716516	1.363988
H	-2.803644	-0.361100	0.013352
H	2.523414	1.072795	-0.550367
H	2.069006	0.811191	1.133177
H	-4.103275	1.166749	-1.493429
H	-4.346450	2.277817	-0.166186
H	0.728084	-0.689051	-2.568457
H	-5.641226	0.519317	1.074584
H	-6.355079	0.840376	-0.501547
H	-5.384478	-0.606526	-0.252583
H	0.650240	-3.754344	1.277675
H	0.931782	-3.103693	-2.943344
H	1.772716	3.545638	-1.522422
H	1.239261	5.171673	2.250506

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	C15	1.726335
Cl2	C21	1.723738
O3	C9	1.417798
O3	C8	1.390047
O4	C10	1.410841
O4	C8	1.397129
N5	C12	1.435093
N5	C20	1.342531
N5	N6	1.336406
N6	C22	1.308896
N7	C22	1.351049
N7	C20	1.307295
C8	C12	1.532819
C8	C13	1.528676
C9	C10	1.530499
C9	C11	1.516231
C9	H23	1.096876
C10	H24	1.098529
C10	H25	1.089564
C11	C14	1.524568
C11	H27	1.095231
C11	H26	1.093125
C12	H28	1.091482
C12	H29	1.087716
C13	C15	1.394680
C13	C16	1.391611
C14	C17	1.521568
C14	H30	1.094916
C14	H31	1.094239
C15	C18	1.387358
C16	C19	1.383927
C16	H32	1.081153
C17	H35	1.090890
C17	H33	1.090804
C17	H34	1.089723
C18	C21	1.383344
C18	H36	1.080653
C19	C21	1.383660
C19	H37	1.080714
C20	H38	1.078389
C22	H39	1.078719

Total SCF energy

	Value	Units
Total Energy	-1817.01797739	Eh
Nuclear Repulsion	2157.72869167	Eh
Electronic Energy	-3974.74666906	Eh
One Electron Energy	-6780.59877819	Eh
Two Electron Energy	2805.85210914	Eh
Potential Energy	-3628.93958183	Eh
Kinetic Energy	1811.92160444	Eh
Virial Ratio	2.00281269
Dispersion correction	-0.021358936	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.19199	26.43540	-0.75658
y	20.94354	-21.72503	-0.78149
z	-7.80599	6.70483	-1.10116
μ [Debye]			3.93421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01797739	Eh
Final Single Point Energy	-1817.03933632
Nuclear Repulsion	2157.72869167	Eh
Dispersion correction	-0.021358936	Eh

Report data

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