propiconazole_RS_CONF61_water

Title:	propiconazole_RS_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206882
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_RS_CONF61_water
Cl	0.626966	-1.347222	-2.296276
Cl	4.850082	0.845416	0.096284
O	-1.475576	-1.483488	-0.232075
O	-1.651440	0.124598	1.302524
N	-1.306633	2.107191	-0.876395
N	-0.314964	2.560036	-1.647689
N	-0.834396	4.069090	-0.070556
C	-1.113869	-0.162299	0.045904
C	-1.782820	-2.161626	0.990102
C	-1.563820	-1.079716	2.049211
C	-3.205340	-2.691556	0.925627
C	-1.782931	0.751310	-0.985866
C	0.402863	0.032156	0.052948
C	-3.575037	-3.602563	2.093290
C	1.240518	-0.450108	-0.949364
C	0.990885	0.795986	1.057162
C	-2.847818	-4.939617	2.090963
C	2.606492	-0.211693	-0.941612
C	2.349923	1.056056	1.088629
C	-1.593089	3.008987	0.063023
C	3.149008	0.541222	0.084042
C	-0.073816	3.733920	-1.129043
H	-1.069936	-2.979735	1.121798
H	-2.331306	-1.060086	2.822387
H	-0.587848	-1.175802	2.534998
H	-3.333621	-3.243774	-0.010271
H	-3.896058	-1.843305	0.886739
H	-2.862817	0.731513	-0.839244
H	-1.573676	0.407652	-1.995366
H	-4.651181	-3.784247	2.053424
H	-3.399589	-3.089694	3.043939
H	0.376811	1.208787	1.845226
H	-3.200346	-5.575716	2.903474
H	-3.016136	-5.477773	1.156315
H	-1.769659	-4.829584	2.216106
H	3.232733	-0.604052	-1.730342
H	2.769949	1.652053	1.886268
H	-2.363653	2.865756	0.803041
H	0.683015	4.384738	-1.537193

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	1.730731
Cl2	C21	1.728102
O3	C9	1.431079
O3	C8	1.397728
O4	C10	1.419715
O4	C8	1.396562
N5	C12	1.441269
N5	N6	1.335429
N5	C20	1.333341
N6	C22	1.305814
N7	C22	1.345814
N7	C20	1.310449
C8	C12	1.531951
C8	C13	1.529163
C9	C10	1.529772
C9	C11	1.519390
C9	H23	1.093092
C10	H25	1.094414
C10	H24	1.089597
C11	C14	1.526449
C11	H27	1.094593
C11	H26	1.094215
C12	H28	1.089974
C12	H29	1.086728
C13	C15	1.392434
C13	C16	1.391996
C14	C17	1.522027
C14	H31	1.094326
C14	H30	1.092101
C15	C18	1.386646
C16	C19	1.384056
C16	H32	1.080989
C17	H34	1.091563
C17	H35	1.090961
C17	H33	1.090446
C18	C21	1.383174
C18	H36	1.080842
C19	C21	1.383035
C19	H37	1.080677
C20	H38	1.077920
C22	H39	1.078399

Solvation input


CPCM Dielectric	-0.02710163Eh
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	-1817.03278255	Eh
Nuclear Repulsion	2188.54666632	Eh
Electronic Energy	-4005.57944888	Eh
One Electron Energy	-6842.81539616	Eh
Two Electron Energy	2837.23594728	Eh
Potential Energy	-3628.97202295	Eh
Kinetic Energy	1811.93924040	Eh
Virial Ratio	2.00281110
Dispersion correction	-0.022477114	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.76972	31.36352	-1.40620
y	-20.15617	18.49992	-1.65625
z	19.11005	-17.51274	1.59731
μ [Debye]			6.85437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03278255	Eh
Final Single Point Energy	-1817.05525967
CPCM Dielectric	-0.02710163	Eh
Nuclear Repulsion	2188.54666632	Eh
Dispersion correction	-0.022477114	Eh

Report data

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