propiconazole_RR_CONF133_water

Title:	propiconazole_RR_CONF133_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207191
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_CONF133_water
Cl	2.537275	-0.712503	-1.566056
Cl	0.422328	-5.386029	-0.138436
O	-1.015509	1.060891	0.581680
O	0.348510	1.247223	-1.178280
N	1.291210	2.617551	1.101555
N	2.087032	3.381515	0.348527
N	0.669601	4.654148	1.535671
C	0.227055	0.656594	0.078277
C	-1.821505	1.576461	-0.481433
C	-0.962010	1.305812	-1.709578
C	-3.184366	0.920571	-0.520968
C	1.314498	1.181400	1.018479
C	0.296884	-0.869099	0.000172
C	-4.026337	1.169496	0.723476
C	1.285864	-1.548743	-0.710013
C	-0.639022	-1.641615	0.681505
C	-5.399243	0.522966	0.626885
C	1.331239	-2.934040	-0.759481
C	-0.617023	-3.025676	0.652049
C	0.448660	3.388081	1.791143
C	0.371899	-3.660654	-0.077186
C	1.680137	4.586011	0.648717
H	-1.935203	2.655382	-0.323229
H	-1.236681	0.361399	-2.195669
H	-1.007509	2.102283	-2.450197
H	-3.069108	-0.155493	-0.688465
H	-3.709051	1.313779	-1.397990
H	2.305862	0.878591	0.690898
H	1.155269	0.763155	2.011838
H	-4.137471	2.246914	0.876827
H	-3.507045	0.785508	1.605180
H	-1.413506	-1.155036	1.256449
H	-5.319683	-0.559394	0.509681
H	-5.992826	0.712911	1.521735
H	-5.960203	0.905513	-0.227807
H	2.106299	-3.434193	-1.323082
H	-1.363108	-3.592462	1.190729
H	-0.283721	2.994960	2.477015
H	2.137391	5.459674	0.211515

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	1.731513
Cl2	C21	1.727198
O3	C9	1.430263
O3	C8	1.400299
O4	C10	1.415335
O4	C8	1.393747
N5	C12	1.438740
N5	N6	1.335674
N5	C20	1.333844
N6	C22	1.306326
N7	C22	1.346296
N7	C20	1.310346
C8	C12	1.530338
C8	C13	1.529286
C9	C10	1.523261
C9	C11	1.512992
C9	H23	1.096370
C10	H24	1.097107
C10	H25	1.088555
C11	C14	1.522997
C11	H26	1.095104
C11	H27	1.095023
C12	H29	1.089516
C12	H28	1.087109
C13	C15	1.394403
C13	C16	1.391731
C14	C17	1.520593
C14	H30	1.093936
C14	H31	1.092938
C15	C18	1.386922
C16	C19	1.384549
C16	H32	1.080345
C17	H33	1.091590
C17	H35	1.091566
C17	H34	1.090494
C18	C21	1.383412
C18	H36	1.080980
C19	C21	1.383093
C19	H37	1.080771
C20	H38	1.077658
C22	H39	1.078663

Solvation input


CPCM Dielectric	-0.02885508Eh
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	-1817.03633797	Eh
Nuclear Repulsion	2160.23049270	Eh
Electronic Energy	-3977.26683067	Eh
One Electron Energy	-6785.66665108	Eh
Two Electron Energy	2808.39982041	Eh
Potential Energy	-3628.97819761	Eh
Kinetic Energy	1811.94185964	Eh
Virial Ratio	2.00281161
Dispersion correction	-0.021688899	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.37804	31.58643	-1.79161
y	19.72979	-21.01112	-1.28133
z	5.84083	-5.59849	0.24234
μ [Debye]			5.63248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03633797	Eh
Final Single Point Energy	-1817.05802687
CPCM Dielectric	-0.02885508	Eh
Nuclear Repulsion	2160.2304927	Eh
Dispersion correction	-0.021688899	Eh

Report data

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