propiconazole_RS_CONF107_water

Title:	propiconazole_RS_CONF107_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434578
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_RS_CONF107_water
Cl	-0.587334	-0.746379	-1.602037
Cl	4.716524	-0.476989	-1.471356
O	-1.563110	-0.364946	1.071799
O	-0.320756	0.391937	2.744312
N	-1.282949	2.228976	-0.264920
N	-0.339764	2.677639	-1.098251
N	-2.264175	2.331949	-2.200363
C	-0.537697	0.518766	1.362069
C	-1.314928	-1.530248	1.850733
C	-0.619066	-0.955147	3.094672
C	-2.616763	-2.246121	2.131995
C	-1.012395	1.953083	1.120726
C	0.753436	0.208993	0.599391
C	-3.338351	-2.760184	0.889406
C	0.818569	-0.326169	-0.685594
C	1.962260	0.534794	1.211361
C	-2.568024	-3.824749	0.121723
C	2.033110	-0.546119	-1.322167
C	3.185231	0.337085	0.596315
C	-2.414459	2.015933	-0.938643
C	3.206589	-0.210676	-0.674014
C	-0.974674	2.717386	-2.239815
H	-0.625430	-2.192033	1.312744
H	-1.269083	-0.948153	3.972178
H	0.290776	-1.506715	3.340208
H	-3.272675	-1.574335	2.693823
H	-2.394098	-3.086406	2.796733
H	-0.260181	2.658242	1.470348
H	-1.925077	2.122909	1.692140
H	-3.572408	-1.925303	0.224739
H	-4.299456	-3.172174	1.205604
H	1.955548	0.960785	2.204839
H	-2.289191	-4.658030	0.769746
H	-3.170792	-4.230138	-0.691754
H	-1.653650	-3.430640	-0.323537
H	2.054881	-0.970062	-2.316336
H	4.100554	0.605200	1.104564
H	-3.316369	1.654292	-0.471558
H	-0.488667	3.056107	-3.141237

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	1.730031
Cl2	C21	1.728173
O3	C9	1.423468
O3	C8	1.384440
O4	C8	1.404900
O4	C10	1.423508
N5	C20	1.334018
N5	C12	1.438517
N5	N6	1.336165
N6	C22	1.306851
N7	C22	1.346451
N7	C20	1.309347
C8	C13	1.531229
C8	C12	1.529984
C9	C11	1.512070
C9	C10	1.536994
C9	H23	1.096722
C10	H25	1.091938
C10	H24	1.092057
C11	H26	1.094152
C11	H27	1.094320
C11	C14	1.526099
C12	H29	1.090112
C12	H28	1.088720
C13	C16	1.393524
C13	C15	1.393495
C14	H31	1.092447
C14	C17	1.521854
C14	H30	1.092516
C15	C18	1.388781
C16	H32	1.080977
C16	C19	1.383123
C17	H33	1.091805
C17	H35	1.090715
C17	H34	1.090603
C18	H36	1.081006
C18	C21	1.381911
C19	H37	1.080749
C19	C21	1.383558
C20	H38	1.078144
C22	H39	1.078655

Solvation input


CPCM Dielectric	-0.02763732Eh
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	-1817.03260223	Eh
Nuclear Repulsion	2240.13160994	Eh
Electronic Energy	-4057.16421217	Eh
One Electron Energy	-6946.25408008	Eh
Two Electron Energy	2889.08986791	Eh
Potential Energy	-3628.97103931	Eh
Kinetic Energy	1811.93843707	Eh
Virial Ratio	2.00281144
Dispersion correction	-0.023726456	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.49086	24.20242	-0.28844
y	-13.62520	12.57727	-1.04793
z	18.88394	-16.36910	2.51485
μ [Debye]			6.96369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03260223	Eh
Final Single Point Energy	-1817.05632869
CPCM Dielectric	-0.02763732	Eh
Nuclear Repulsion	2240.13160994	Eh
Dispersion correction	-0.023726456	Eh

Report data

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