propiconazole_RR_CONF180_water

Title:	propiconazole_RR_CONF180_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207163
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_RR_CONF180_water
Cl	0.446522	-1.096631	2.261606
Cl	0.721428	-5.245600	-1.064407
O	-0.575276	1.116419	0.617194
O	0.066854	1.364251	-1.492383
N	1.724828	2.688596	0.463366
N	1.581809	3.118244	1.719301
N	1.536595	4.846332	0.288489
C	0.414522	0.745151	-0.288276
C	-1.798904	1.291103	-0.094432
C	-1.349246	1.359891	-1.562917
C	-2.784291	0.168545	0.184209
C	1.776735	1.286906	0.145335
C	0.497628	-0.772756	-0.454455
C	-4.138115	0.380943	-0.490347
C	0.502912	-1.655364	0.624950
C	0.596764	-1.325451	-1.727382
C	-4.923189	1.568426	0.049191
C	0.569977	-3.028692	0.447435
C	0.666425	-2.692844	-1.935199
C	1.684433	3.725311	-0.373912
C	0.644850	-3.534845	-0.838188
C	1.480088	4.410541	1.560827
H	-2.215121	2.247397	0.231333
H	-1.706412	0.498209	-2.137943
H	-1.673498	2.267283	-2.070324
H	-2.928847	0.079218	1.264301
H	-2.355946	-0.779189	-0.155566
H	2.491644	1.126249	-0.661651
H	2.149721	0.759488	1.019909
H	-4.729614	-0.526852	-0.354946
H	-4.008332	0.487444	-1.571855
H	0.617876	-0.675756	-2.590932
H	-5.911457	1.620611	-0.408875
H	-5.065398	1.489071	1.128477
H	-4.430158	2.521114	-0.148296
H	0.564432	-3.689762	1.302747
H	0.734789	-3.087211	-2.939011
H	1.788041	3.625748	-1.441745
H	1.362593	5.072550	2.404270

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	1.730319
Cl2	C21	1.727345
O3	C9	1.426251
O3	C8	1.391911
O4	C10	1.417862
O4	C8	1.397867
N5	C12	1.438253
N5	N6	1.335075
N5	C20	1.333208
N6	C22	1.305945
N7	C22	1.346087
N7	C20	1.310465
C8	C13	1.529236
C8	C12	1.528771
C9	C10	1.537326
C9	C11	1.519462
C9	H23	1.092638
C10	H24	1.095773
C10	H25	1.089019
C11	C14	1.527409
C11	H27	1.094133
C11	H26	1.093378
C12	H28	1.090015
C12	H29	1.087275
C13	C15	1.394324
C13	C16	1.391274
C14	C17	1.522353
C14	H31	1.094461
C14	H30	1.091923
C15	C18	1.386376
C16	C19	1.384848
C16	H32	1.080864
C17	H34	1.091503
C17	H35	1.090731
C17	H33	1.090514
C18	C21	1.383699
C18	H36	1.081019
C19	C21	1.383063
C19	H37	1.080665
C20	H38	1.077458
C22	H39	1.078637

Solvation input


CPCM Dielectric	-0.02928796Eh
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	-1817.03327278	Eh
Nuclear Repulsion	2176.47500735	Eh
Electronic Energy	-3993.50828012	Eh
One Electron Energy	-6818.30210081	Eh
Two Electron Energy	2824.79382069	Eh
Potential Energy	-3628.97720456	Eh
Kinetic Energy	1811.94393178	Eh
Virial Ratio	2.00280877
Dispersion correction	-0.022160337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.36181	24.52074	-0.84107
y	20.82443	-22.04711	-1.22268
z	-8.24801	6.36236	-1.88565
μ [Debye]			6.09926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03327278	Eh
Final Single Point Energy	-1817.05543311
CPCM Dielectric	-0.02928796	Eh
Nuclear Repulsion	2176.47500735	Eh
Dispersion correction	-0.022160337	Eh

Report data

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