propiconazole_RS_CONF164_water

Title:	propiconazole_RS_CONF164_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206961
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_CONF164_water
Cl	1.191726	-1.459917	-2.117993
Cl	4.924089	1.467431	0.302565
O	-0.954507	-1.782321	-0.117214
O	-1.478964	-0.081625	1.249866
N	-1.399137	1.750387	-1.013930
N	-2.163648	2.496760	-0.212613
N	-0.580983	3.757154	-1.186335
C	-0.824615	-0.396222	0.059255
C	-1.552875	-2.359235	1.047785
C	-1.404306	-1.240490	2.066499
C	-2.992143	-2.761166	0.770198
C	-1.539925	0.320224	-1.094801
C	0.646760	0.013046	0.122752
C	-3.599515	-3.587360	1.897083
C	1.596805	-0.398979	-0.810132
C	1.068584	0.904949	1.104493
C	-5.040908	-3.977721	1.610455
C	2.911583	0.039151	-0.761820
C	2.375232	1.356069	1.180544
C	-0.455516	2.511789	-1.570304
C	3.288834	0.914568	0.240642
C	-1.639644	3.684847	-0.357904
H	-0.965994	-3.236959	1.330714
H	-2.206038	-1.196224	2.802275
H	-0.447202	-1.294650	2.596153
H	-3.020674	-3.343132	-0.155447
H	-3.600109	-1.866294	0.597981
H	-2.599688	0.066102	-1.083907
H	-1.132176	-0.006626	-2.049804
H	-3.558940	-3.030668	2.837761
H	-2.998064	-4.487824	2.050862
H	0.361026	1.266055	1.837053
H	-5.455046	-4.588168	2.413155
H	-5.676436	-3.096820	1.505468
H	-5.119988	-4.551664	0.685737
H	3.626142	-0.298345	-1.499231
H	2.666328	2.046362	1.959436
H	0.278037	2.128092	-2.261762
H	-2.041831	4.543053	0.156605

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	1.732102
Cl2	C21	1.727296
O3	C9	1.431117
O3	C8	1.403312
O4	C10	1.419659
O4	C8	1.394524
N5	C12	1.439350
N5	N6	1.335537
N5	C20	1.334056
N6	C22	1.306614
N7	C22	1.346213
N7	C20	1.309240
C8	C12	1.535190
C8	C13	1.528554
C9	C10	1.520343
C9	C11	1.519900
C9	H23	1.093105
C10	H25	1.095224
C10	H24	1.089082
C11	C14	1.523603
C11	H27	1.095480
C11	H26	1.093763
C12	H28	1.089860
C12	H29	1.088633
C13	C15	1.393780
C13	C16	1.391848
C14	C17	1.520576
C14	H30	1.093813
C14	H31	1.093721
C15	C18	1.386699
C16	C19	1.384421
C16	H32	1.080592
C17	H34	1.091286
C17	H35	1.091223
C17	H33	1.090176
C18	C21	1.383331
C18	H36	1.080867
C19	C21	1.383115
C19	H37	1.080701
C20	H38	1.078628
C22	H39	1.078421

Solvation input


CPCM Dielectric	-0.02889437Eh
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	-1817.03421498	Eh
Nuclear Repulsion	2171.79741517	Eh
Electronic Energy	-3988.83163015	Eh
One Electron Energy	-6809.13540635	Eh
Two Electron Energy	2820.30377620	Eh
Potential Energy	-3628.97104693	Eh
Kinetic Energy	1811.93683195	Eh
Virial Ratio	2.00281322
Dispersion correction	-0.021974834	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.25209	37.83537	-0.41673
y	-19.71129	17.84394	-1.86735
z	15.31820	-14.48548	0.83272
μ [Debye]			5.30382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03421498	Eh
Final Single Point Energy	-1817.05618982
CPCM Dielectric	-0.02889437	Eh
Nuclear Repulsion	2171.79741517	Eh
Dispersion correction	-0.021974834	Eh

Report data

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