propiconazole_RS_CONF23_water

Title:	propiconazole_RS_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206937
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_CONF23_water
Cl	1.789538	2.008561	1.752284
Cl	4.270686	-0.584817	-2.184311
O	-1.690853	-0.680404	0.769292
O	-0.616754	0.418818	2.390802
N	-1.432597	1.730090	-0.922670
N	-0.475800	2.369074	-1.602875
N	-1.811010	1.234711	-3.005046
C	-0.782931	0.348757	1.000879
C	-1.471133	-1.666167	1.775916
C	-1.034319	-0.812961	2.964686
C	-2.734245	-2.463817	2.004148
C	-1.413882	1.660849	0.516539
C	0.534428	0.082770	0.272304
C	-3.149375	-3.314841	0.810819
C	1.706156	0.791722	0.522679
C	0.559930	-0.835149	-0.773599
C	-4.427665	-4.093674	1.079063
C	2.859844	0.588238	-0.218831
C	1.694077	-1.055832	-1.535727
C	-2.206664	1.049355	-1.769663
C	2.839769	-0.337266	-1.246687
C	-0.749045	2.045269	-2.838498
H	-0.657283	-2.335461	1.467476
H	-1.859730	-0.623212	3.656628
H	-0.214896	-1.273177	3.518690
H	-3.542280	-1.780236	2.284208
H	-2.563156	-3.110919	2.869722
H	-0.853955	2.516892	0.884109
H	-2.432431	1.733542	0.897677
H	-2.340922	-4.009000	0.563827
H	-3.289466	-2.680499	-0.067842
H	-0.332551	-1.395366	-1.014267
H	-4.315653	-4.759963	1.936278
H	-5.262463	-3.423233	1.290976
H	-4.707681	-4.705385	0.221005
H	3.755142	1.153249	-0.001080
H	1.674713	-1.775226	-2.341927
H	-3.047739	0.455429	-1.450938
H	-0.158035	2.417257	-3.660367

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	1.731929
Cl2	C21	1.728567
O3	C9	1.425937
O3	C8	1.391807
O4	C10	1.421613
O4	C8	1.401574
N5	C12	1.440995
N5	N6	1.336578
N5	C20	1.334158
N6	C22	1.306245
N7	C22	1.346296
N7	C20	1.310370
C8	C12	1.534363
C8	C13	1.528727
C9	C10	1.527069
C9	C11	1.511220
C9	H23	1.097926
C10	H24	1.093660
C10	H25	1.090951
C11	C14	1.523354
C11	H26	1.094823
C11	H27	1.094180
C12	H29	1.089951
C12	H28	1.086939
C13	C15	1.392209
C13	C16	1.391811
C14	C17	1.520711
C14	H30	1.093827
C14	H31	1.092731
C15	C18	1.386448
C16	C19	1.384135
C16	H32	1.080873
C17	H33	1.091469
C17	H34	1.091460
C17	H35	1.090350
C18	C21	1.383275
C18	H36	1.080838
C19	C21	1.382929
C19	H37	1.080676
C20	H38	1.077841
C22	H39	1.078488

Solvation input


CPCM Dielectric	-0.02670340Eh
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	-1817.03430705	Eh
Nuclear Repulsion	2196.81735518	Eh
Electronic Energy	-4013.85166223	Eh
One Electron Energy	-6859.29065298	Eh
Two Electron Energy	2845.43899075	Eh
Potential Energy	-3628.97212971	Eh
Kinetic Energy	1811.93782266	Eh
Virial Ratio	2.00281273
Dispersion correction	-0.022590847	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.55332	35.34006	-1.21326
y	-24.06003	22.37883	-1.68120
z	10.97805	-9.27685	1.70120
μ [Debye]			6.81681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03430705	Eh
Final Single Point Energy	-1817.0568979
CPCM Dielectric	-0.0267034	Eh
Nuclear Repulsion	2196.81735518	Eh
Dispersion correction	-0.022590847	Eh

Report data

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