propiconazole_RS_CONF336_water

Title:	propiconazole_RS_CONF336_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206902
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_CONF336_water
Cl	0.672452	2.145782	1.140962
Cl	4.885044	-0.286650	-0.995451
O	-1.463948	-1.721645	0.247443
O	-1.483031	0.230351	1.313397
N	-1.463112	1.567124	-1.346850
N	-2.081456	2.591166	-0.752815
N	-0.436007	3.333092	-2.087580
C	-1.060380	-0.383381	0.141394
C	-1.606298	-2.052801	1.633453
C	-1.275553	-0.731339	2.332992
C	-3.016567	-2.542556	1.904559
C	-1.805506	0.199190	-1.063765
C	0.457146	-0.313850	-0.063630
C	-3.440100	-3.758916	1.087503
C	1.274075	0.750411	0.315686
C	1.065657	-1.362705	-0.751908
C	-2.611248	-5.005734	1.362217
C	2.635666	0.759717	0.038900
C	2.416171	-1.374280	-1.049313
C	-0.482986	2.025165	-2.127739
C	3.194021	-0.304157	-0.643334
C	-1.431489	3.619527	-1.227812
H	-0.871499	-2.819707	1.893492
H	-1.938784	-0.505064	3.167028
H	-0.242232	-0.709354	2.695095
H	-3.716535	-1.719269	1.730252
H	-3.080442	-2.783033	2.970355
H	-2.878955	0.139972	-0.888744
H	-1.575393	-0.398449	-1.944934
H	-3.408472	-3.519916	0.021820
H	-4.487804	-3.970493	1.313917
H	0.468779	-2.204865	-1.072429
H	-2.624307	-5.263545	2.423145
H	-3.000777	-5.863091	0.812097
H	-1.567815	-4.883941	1.067111
H	3.245687	1.595452	0.351997
H	2.847424	-2.206789	-1.586753
H	0.145547	1.378411	-2.719900
H	-1.693330	4.627564	-0.947124

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	1.729188
Cl2	C21	1.727383
O3	C9	1.432114
O3	C8	1.401807
O4	C10	1.416852
O4	C8	1.388846
N5	C12	1.438268
N5	N6	1.335623
N5	C20	1.334255
N6	C22	1.305988
N7	C22	1.346191
N7	C20	1.309386
C8	C13	1.532891
C8	C12	1.531995
C9	C10	1.531342
C9	C11	1.517306
C9	H23	1.093478
C10	H25	1.095150
C10	H24	1.089354
C11	C14	1.525284
C11	H26	1.094596
C11	H27	1.094454
C12	H29	1.089304
C12	H28	1.089235
C13	C16	1.394313
C13	C15	1.394240
C14	C17	1.522176
C14	H30	1.092612
C14	H31	1.092571
C15	C18	1.389470
C16	C19	1.382921
C16	H32	1.080847
C17	H33	1.091882
C17	H35	1.091180
C17	H34	1.090608
C18	C21	1.381677
C18	H36	1.081022
C19	C21	1.383847
C19	H37	1.080691
C20	H38	1.078888
C22	H39	1.078650

Solvation input


CPCM Dielectric	-0.03147046Eh
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	-1817.03194689	Eh
Nuclear Repulsion	2204.30667094	Eh
Electronic Energy	-4021.33861782	Eh
One Electron Energy	-6874.33965564	Eh
Two Electron Energy	2853.00103781	Eh
Potential Energy	-3628.96931960	Eh
Kinetic Energy	1811.93737271	Eh
Virial Ratio	2.00281167
Dispersion correction	-0.022839979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.44477	30.10744	-0.33732
y	-29.46473	26.70881	-2.75592
z	8.37965	-7.94274	0.43691
μ [Debye]			7.14411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03194689	Eh
Final Single Point Energy	-1817.05478687
CPCM Dielectric	-0.03147046	Eh
Nuclear Repulsion	2204.30667094	Eh
Dispersion correction	-0.022839979	Eh

Report data

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