propiconazole_RR_CONF179_gas

Title:	propiconazole_RR_CONF179_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207405
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_CONF179_gas
Cl	0.392815	-1.205333	2.259308
Cl	0.803940	-5.255191	-1.175338
O	-0.593196	1.051054	0.653856
O	0.066655	1.335695	-1.448591
N	1.687295	2.688398	0.454243
N	1.555693	3.183255	1.688560
N	1.537987	4.838553	0.175890
C	0.403851	0.709091	-0.245917
C	-1.801767	1.273400	-0.053333
C	-1.343295	1.363576	-1.520509
C	-2.813383	0.167039	0.202160
C	1.747484	1.273517	0.223521
C	0.512031	-0.804687	-0.442028
C	-4.163826	0.403547	-0.471264
C	0.500330	-1.716000	0.613624
C	0.655016	-1.320811	-1.726554
C	-4.924770	1.613590	0.056821
C	0.588101	-3.082844	0.392838
C	0.747191	-2.679710	-1.971582
C	1.666172	3.691416	-0.437593
C	0.703918	-3.556385	-0.901867
C	1.471988	4.471710	1.474375
H	-2.196839	2.232290	0.293287
H	-1.721510	0.519752	-2.110965
H	-1.646427	2.288463	-2.011385
H	-2.957538	0.066451	1.281131
H	-2.395526	-0.783482	-0.143826
H	2.505459	1.051110	-0.529553
H	2.050490	0.799962	1.154731
H	-4.774433	-0.490195	-0.326661
H	-4.036999	0.493840	-1.555144
H	0.689638	-0.638638	-2.564642
H	-5.046904	1.560092	1.139701
H	-4.423495	2.555243	-0.169158
H	-5.920356	1.669668	-0.382899
H	0.567559	-3.767884	1.228391
H	0.849686	-3.049679	-2.981814
H	1.755056	3.539717	-1.501397
H	1.366229	5.176665	2.283895

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	1.726446
Cl2	C21	1.723581
O3	C9	1.417814
O3	C8	1.385869
O4	C10	1.412058
O4	C8	1.397411
N5	C12	1.434832
N5	C20	1.342335
N5	N6	1.336316
N6	C22	1.308816
N7	C22	1.350923
N7	C20	1.307179
C8	C12	1.531110
C8	C13	1.530257
C9	C10	1.539784
C9	C11	1.520749
C9	H23	1.093479
C10	H24	1.097143
C10	H25	1.090075
C11	C14	1.527459
C11	H27	1.094441
C11	H26	1.093196
C12	H28	1.091381
C12	H29	1.087759
C13	C15	1.394643
C13	C16	1.391702
C14	C17	1.523848
C14	H31	1.095004
C14	H30	1.092028
C15	C18	1.387340
C16	C19	1.383886
C16	H32	1.081180
C17	H33	1.091058
C17	H34	1.090437
C17	H35	1.089812
C18	C21	1.383443
C18	H36	1.080671
C19	C21	1.383735
C19	H37	1.080718
C20	H38	1.078236
C22	H39	1.078642

Total SCF energy

	Value	Units
Total Energy	-1817.01561162	Eh
Nuclear Repulsion	2172.36195356	Eh
Electronic Energy	-3989.37756517	Eh
One Electron Energy	-6809.82370263	Eh
Two Electron Energy	2820.44613746	Eh
Potential Energy	-3628.93875875	Eh
Kinetic Energy	1811.92314713	Eh
Virial Ratio	2.00281053
Dispersion correction	-0.022102598	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.46445	24.64603	-0.81842
y	21.39767	-22.34615	-0.94848
z	-7.67107	6.57483	-1.09624
μ [Debye]			4.23130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01561162	Eh
Final Single Point Energy	-1817.03771421
Nuclear Repulsion	2172.36195356	Eh
Dispersion correction	-0.022102598	Eh

Report data

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