propiconazole_RS_CONF1_water

Title:	propiconazole_RS_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434581
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RS_CONF1_water
Cl	1.732114	2.348950	1.018499
Cl	5.668360	-0.876267	-0.549344
O	-0.963287	-1.086861	-0.151874
O	-0.621794	0.553438	1.323065
N	-2.152598	1.311377	-0.995152
N	-2.949186	0.656652	-1.844662
N	-4.168094	1.875464	-0.408693
C	-0.271266	0.111160	0.048021
C	-1.429515	-1.589804	1.105119
C	-0.801209	-0.618443	2.099649
C	-2.945742	-1.601364	1.151459
C	-0.725175	1.130438	-1.000130
C	1.237223	-0.114962	-0.073099
C	-3.601250	-2.419440	0.047954
C	2.185270	0.825580	0.328325
C	1.713904	-1.295671	-0.634332
C	-5.118998	-2.367388	0.128870
C	3.546405	0.600332	0.186880
C	3.066543	-1.548669	-0.786485
C	-2.892425	2.021704	-0.142221
C	3.974051	-0.591365	-0.370830
C	-4.140444	1.025734	-1.453873
H	-1.040706	-2.602976	1.240395
H	-1.447533	-0.383143	2.944143
H	0.155307	-0.987131	2.485172
H	-3.320758	-0.572578	1.125236
H	-3.236255	-2.007671	2.125568
H	-0.432386	0.791429	-1.991786
H	-0.246022	2.092584	-0.829775
H	-3.263321	-3.458251	0.112107
H	-3.280653	-2.045422	-0.925789
H	1.012693	-2.047758	-0.965139
H	-5.582573	-2.951919	-0.666642
H	-5.483373	-2.759315	1.080399
H	-5.481730	-1.341334	0.036563
H	4.258770	1.346750	0.509099
H	3.398855	-2.479673	-1.223150
H	-2.469840	2.641973	0.631378
H	-5.030138	0.679745	-1.955890

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	1.732728
Cl2	C21	1.727345
O3	C8	1.397893
O3	C9	1.431905
O4	C8	1.394352
O4	C10	1.417243
N5	N6	1.335996
N5	C20	1.333941
N5	C12	1.438854
N6	C22	1.306917
N7	C20	1.311383
N7	C22	1.347296
C8	C13	1.530144
C8	C12	1.530876
C9	H23	1.093613
C9	C11	1.516979
C9	C10	1.525582
C10	H25	1.095209
C10	H24	1.089161
C11	H27	1.094702
C11	C14	1.522059
C11	H26	1.095320
C12	H28	1.088133
C12	H29	1.088271
C13	C15	1.394473
C13	C16	1.391503
C14	C17	1.520794
C14	H31	1.091260
C14	H30	1.094276
C15	C18	1.386878
C16	C19	1.384482
C16	H32	1.080169
C17	H35	1.092191
C17	H34	1.091688
C17	H33	1.090604
C18	H36	1.080939
C18	C21	1.383497
C19	H37	1.080683
C19	C21	1.383030
C20	H38	1.077853
C22	H39	1.078557

Solvation input


CPCM Dielectric	-0.02628145Eh
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	-1817.03679020	Eh
Nuclear Repulsion	2178.54600011	Eh
Electronic Energy	-3995.58279030	Eh
One Electron Energy	-6822.50362268	Eh
Two Electron Energy	2826.92083237	Eh
Potential Energy	-3628.96423344	Eh
Kinetic Energy	1811.92744324	Eh
Virial Ratio	2.00281984
Dispersion correction	-0.023353465	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.58629	40.63782	1.05153
y	-17.21088	16.19657	-1.01431
z	2.82184	-1.99660	0.82523
μ [Debye]			4.26504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0367902	Eh
Final Single Point Energy	-1817.06014366
CPCM Dielectric	-0.02628145	Eh
Nuclear Repulsion	2178.54600011	Eh
Dispersion correction	-0.023353465	Eh

Report data

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