propiconazole_RS_CONF3_water

Title:	propiconazole_RS_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206916
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_CONF3_water
Cl	0.148684	-1.593839	-1.958036
Cl	4.806714	0.471978	-0.404713
O	-1.691099	-1.200448	0.322141
O	-1.522339	0.602746	1.607376
N	-1.310962	2.223855	-0.858937
N	-0.379512	2.478518	-1.782860
N	-0.598216	4.221916	-0.387352
C	-1.182064	0.091583	0.345944
C	-1.471501	-1.736234	1.623396
C	-1.569195	-0.491825	2.516267
C	-2.492413	-2.807204	1.929256
C	-1.899206	0.915620	-0.727344
C	0.334822	0.129630	0.157444
C	-2.387138	-4.035764	1.034689
C	0.997464	-0.575132	-0.844857
C	1.105894	0.956183	0.968952
C	-3.416874	-5.094775	1.396784
C	2.369643	-0.482461	-1.020752
C	2.476078	1.076050	0.811693
C	-1.418199	3.264224	-0.030168
C	3.096986	0.347368	-0.186011
C	0.011796	3.682204	-1.459804
H	-0.462024	-2.163291	1.676764
H	-2.513295	-0.446749	3.063496
H	-0.749025	-0.442489	3.235381
H	-3.496560	-2.374952	1.867276
H	-2.349348	-3.104931	2.972486
H	-2.952630	1.013691	-0.465921
H	-1.836352	0.423545	-1.694785
H	-1.381262	-4.457714	1.117125
H	-2.513145	-3.747522	-0.011602
H	0.629406	1.531689	1.749730
H	-3.323739	-5.975313	0.760335
H	-3.302593	-5.423022	2.431635
H	-4.433640	-4.714088	1.283699
H	2.859130	-1.046858	-1.802119
H	3.042309	1.729255	1.460368
H	-2.110799	3.291739	0.795447
H	0.767224	4.200088	-2.029470

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	1.731288
Cl2	C21	1.728157
O3	C9	1.424273
O3	C8	1.388894
O4	C10	1.423504
O4	C8	1.402956
N5	C12	1.440426
N5	N6	1.336445
N5	C20	1.334438
N6	C22	1.306272
N7	C22	1.346684
N7	C20	1.310392
C8	C12	1.531430
C8	C13	1.529027
C9	C10	1.534704
C9	C11	1.510890
C9	H23	1.097392
C10	H24	1.092161
C10	H25	1.091896
C11	C14	1.523382
C11	H26	1.094986
C11	H27	1.094275
C12	H28	1.089799
C12	H29	1.087212
C13	C15	1.392979
C13	C16	1.391505
C14	C17	1.520846
C14	H30	1.093903
C14	H31	1.092559
C15	C18	1.386507
C16	C19	1.384378
C16	H32	1.080677
C17	H34	1.091661
C17	H35	1.091569
C17	H33	1.090453
C18	C21	1.383632
C18	H36	1.081053
C19	C21	1.382721
C19	H37	1.080775
C20	H38	1.078004
C22	H39	1.078608

Solvation input


CPCM Dielectric	-0.02658239Eh
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	-1817.03499226	Eh
Nuclear Repulsion	2194.81058164	Eh
Electronic Energy	-4011.84557390	Eh
One Electron Energy	-6855.39898287	Eh
Two Electron Energy	2843.55340898	Eh
Potential Energy	-3628.97107102	Eh
Kinetic Energy	1811.93607876	Eh
Virial Ratio	2.00281407
Dispersion correction	-0.022507350	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.44362	28.36004	-1.08358
y	-18.68689	17.25458	-1.43231
z	18.59898	-16.79773	1.80125
μ [Debye]			6.46544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03499226	Eh
Final Single Point Energy	-1817.05749961
CPCM Dielectric	-0.02658239	Eh
Nuclear Repulsion	2194.81058164	Eh
Dispersion correction	-0.022507350	Eh

Report data

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