propiconazole_RR_CONF118_water

Title:	propiconazole_RR_CONF118_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434777
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF118_water
Cl	2.485087	-0.780822	-1.531345
Cl	0.165443	-5.337478	-0.041248
O	-0.984189	1.177034	0.585878
O	0.409044	1.282510	-1.148448
N	1.422569	2.636302	1.078934
N	2.296387	3.300326	0.317980
N	0.946439	4.732673	1.396413
C	0.245892	0.710346	0.110668
C	-1.805692	1.560837	-0.520250
C	-0.882487	1.350194	-1.721617
C	-3.084289	0.752314	-0.596074
C	1.340562	1.200283	1.059286
C	0.255349	-0.818673	0.055087
C	-3.986699	0.892529	0.622163
C	1.202708	-1.550386	-0.659505
C	-0.697767	-1.540863	0.767356
C	-5.255574	0.064462	0.492001
C	1.181476	-2.936907	-0.697147
C	-0.740294	-2.924384	0.753292
C	0.621272	3.500668	1.702952
C	0.201141	-3.611384	0.008346
C	1.974601	4.545214	0.547887
H	-2.045196	2.621362	-0.392635
H	-1.125431	0.425319	-2.258731
H	-0.909130	2.176020	-2.430583
H	-2.841797	-0.302097	-0.764744
H	-3.624306	1.085987	-1.488543
H	2.314655	0.812128	0.771732
H	1.127331	0.837520	2.064346
H	-4.246034	1.945510	0.765424
H	-3.447696	0.584774	1.521994
H	-1.435709	-1.013633	1.354709
H	-5.024186	-0.996551	0.380167
H	-5.892757	0.170230	1.370612
H	-5.841482	0.366077	-0.378204
H	1.922317	-3.478079	-1.268894
H	-1.499313	-3.450103	1.314996
H	-0.159867	3.198270	2.380997
H	2.511174	5.359162	0.086181

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	1.731135
Cl2	C21	1.727175
O3	C9	1.430277
O3	C8	1.398829
O4	C8	1.392610
O4	C10	1.414622
N5	C12	1.438493
N5	C20	1.333643
N5	N6	1.335491
N6	C22	1.306197
N7	C20	1.310548
N7	C22	1.346200
C8	C13	1.530058
C8	C12	1.529123
C9	H23	1.094697
C9	C11	1.514684
C9	C10	1.529693
C10	H25	1.088729
C10	H24	1.096771
C11	H27	1.095197
C11	C14	1.522533
C11	H26	1.095004
C12	H29	1.089592
C12	H28	1.087294
C13	C16	1.391875
C13	C15	1.394107
C14	H31	1.093130
C14	H30	1.093868
C14	C17	1.520750
C15	C18	1.387194
C16	H32	1.080515
C16	C19	1.384246
C17	H34	1.090480
C17	H35	1.091566
C17	H33	1.091694
C18	H36	1.081021
C18	C21	1.383364
C19	H37	1.080741
C19	C21	1.383190
C20	H38	1.077668
C22	H39	1.078700

Solvation input


CPCM Dielectric	-0.02925893Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1817.03562100	Eh
Nuclear Repulsion	2166.85594858	Eh
Electronic Energy	-3983.89156958	Eh
One Electron Energy	-6798.89530856	Eh
Two Electron Energy	2815.00373898	Eh
Potential Energy	-3628.97941288	Eh
Kinetic Energy	1811.94379188	Eh
Virial Ratio	2.00281015
Dispersion correction	-0.021945178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.13839	30.23972	-1.89867
y	18.13990	-19.41788	-1.27797
z	4.93837	-4.66434	0.27403
μ [Debye]			5.85896

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.035621	Eh
Final Single Point Energy	-1817.05756618
CPCM Dielectric	-0.02925893	Eh
Nuclear Repulsion	2166.85594858	Eh
Dispersion correction	-0.021945178	Eh

Report data

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