propiconazole_RS_CONF67_water

Title:	propiconazole_RS_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206879
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_CONF67_water
Cl	1.860581	2.423094	0.793790
Cl	5.477981	-1.280731	-0.463163
O	-1.149351	-0.824614	-0.114266
O	-0.606295	0.852327	1.284940
N	-2.095882	1.628447	-1.062240
N	-2.533595	2.667153	-0.343760
N	-4.262678	1.516406	-1.195699
C	-0.336597	0.299911	0.022916
C	-1.649109	-1.200748	1.167595
C	-1.670258	0.134648	1.885939
C	-3.000371	-1.862239	1.031415
C	-0.705304	1.266007	-1.114417
C	1.140232	-0.069993	-0.073830
C	-2.969864	-3.202952	0.309351
C	2.173121	0.810698	0.244794
C	1.500884	-1.334286	-0.529130
C	-4.347882	-3.843181	0.241840
C	3.506589	0.448487	0.128523
C	2.823994	-1.724377	-0.651974
C	-3.135655	0.947844	-1.547916
C	3.818615	-0.823374	-0.318316
C	-3.831315	2.557149	-0.457299
H	-0.940910	-1.885305	1.652675
H	-2.625055	0.656228	1.745968
H	-1.482250	0.041760	2.955396
H	-3.686152	-1.176729	0.522850
H	-3.397873	-2.002935	2.041386
H	-0.504217	0.789245	-2.073105
H	-0.112865	2.176026	-1.068124
H	-2.276270	-3.875807	0.821825
H	-2.580253	-3.071275	-0.703035
H	0.730544	-2.042976	-0.796771
H	-5.058099	-3.199623	-0.280909
H	-4.320018	-4.797049	-0.285680
H	-4.748002	-4.030138	1.240087
H	4.286787	1.151813	0.384334
H	3.067024	-2.717173	-1.003558
H	-3.027801	0.071580	-2.166390
H	-4.499574	3.265780	0.006264

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	1.731733
Cl2	C21	1.727325
O3	C9	1.426325
O3	C8	1.394254
O4	C10	1.417138
O4	C8	1.403782
N5	C12	1.437982
N5	N6	1.336681
N5	C20	1.334252
N6	C22	1.307314
N7	C22	1.347017
N7	C20	1.310534
C8	C12	1.537144
C8	C13	1.525520
C9	C10	1.516492
C9	C11	1.510637
C9	H23	1.097937
C10	H24	1.096939
C10	H25	1.089823
C11	C14	1.523095
C11	H26	1.094924
C11	H27	1.094461
C12	H28	1.089413
C12	H29	1.086859
C13	C15	1.394273
C13	C16	1.391332
C14	C17	1.520981
C14	H30	1.093817
C14	H31	1.092731
C15	C18	1.386670
C16	C19	1.384876
C16	H32	1.080415
C17	H33	1.091715
C17	H35	1.091580
C17	H34	1.090375
C18	C21	1.383711
C18	H36	1.081118
C19	C21	1.382897
C19	H37	1.080888
C20	H38	1.077952
C22	H39	1.078712

Solvation input


CPCM Dielectric	-0.02775766Eh
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	-1817.03649740	Eh
Nuclear Repulsion	2158.53651909	Eh
Electronic Energy	-3975.57301648	Eh
One Electron Energy	-6782.46515143	Eh
Two Electron Energy	2806.89213495	Eh
Potential Energy	-3628.96359706	Eh
Kinetic Energy	1811.92709966	Eh
Virial Ratio	2.00281987
Dispersion correction	-0.021942332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.01064	39.31509	0.30445
y	-21.27162	19.35411	-1.91752
z	2.32443	-2.41848	-0.09405
μ [Debye]			4.94078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0364974	Eh
Final Single Point Energy	-1817.05843973
CPCM Dielectric	-0.02775766	Eh
Nuclear Repulsion	2158.53651909	Eh
Dispersion correction	-0.021942332	Eh

Report data

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