propiconazole_RS_CONF136_water

Title:	propiconazole_RS_CONF136_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206972
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_CONF136_water
Cl	1.255740	-0.405854	-2.443051
Cl	5.732945	-0.325061	0.441199
O	-0.915955	-0.640406	-0.472141
O	-0.795345	0.388607	1.498563
N	-2.008197	1.997500	-0.468619
N	-2.612384	2.690838	0.500100
N	-4.119606	1.930358	-0.978752
C	-0.269488	0.392654	0.207994
C	-1.427910	-1.586503	0.465813
C	-1.061161	-0.967403	1.817834
C	-2.917359	-1.775698	0.243416
C	-0.594223	1.734566	-0.449518
C	1.246594	0.189998	0.229103
C	-3.481270	-2.942919	1.043981
C	1.991553	-0.166233	-0.893693
C	1.946500	0.406033	1.412689
C	-4.965983	-3.150730	0.791197
C	3.368390	-0.326770	-0.837905
C	3.319136	0.250616	1.499002
C	-2.918781	1.538252	-1.327562
C	4.019207	-0.121494	0.365444
C	-3.868376	2.624871	0.146843
H	-0.910857	-2.541236	0.326402
H	-1.872497	-0.994540	2.545095
H	-0.184651	-1.449443	2.261831
H	-3.094413	-1.952356	-0.821503
H	-3.447960	-0.853081	0.502625
H	-0.220470	1.751135	-1.471884
H	-0.102219	2.542432	0.089262
H	-3.316612	-2.781080	2.113452
H	-2.935007	-3.855335	0.787501
H	1.410262	0.704989	2.302131
H	-5.543852	-2.268301	1.071289
H	-5.163325	-3.352008	-0.263137
H	-5.352961	-3.993141	1.365151
H	3.920544	-0.607207	-1.723804
H	3.826618	0.421059	2.437704
H	-2.666127	0.953272	-2.196608
H	-4.641045	3.106665	0.724863

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	1.731863
Cl2	C21	1.727448
O3	C9	1.427219
O3	C8	1.395606
O4	C10	1.418223
O4	C8	1.393596
N5	C12	1.438340
N5	N6	1.335731
N5	C20	1.333362
N6	C22	1.306391
N7	C22	1.346265
N7	C20	1.310495
C8	C13	1.529712
C8	C12	1.529216
C9	C10	1.531584
C9	C11	1.517799
C9	H23	1.094666
C10	H25	1.094425
C10	H24	1.089913
C11	C14	1.523583
C11	H27	1.095422
C11	H26	1.093896
C12	H28	1.088668
C12	H29	1.088577
C13	C15	1.393749
C13	C16	1.391911
C14	C17	1.520348
C14	H30	1.094108
C14	H31	1.093932
C15	C18	1.387287
C16	C19	1.384100
C16	H32	1.080756
C17	H34	1.091365
C17	H33	1.091359
C17	H35	1.090335
C18	C21	1.383383
C18	H36	1.080896
C19	C21	1.383300
C19	H37	1.080625
C20	H38	1.077625
C22	H39	1.078541

Solvation input


CPCM Dielectric	-0.02741697Eh
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	-1817.03586090	Eh
Nuclear Repulsion	2156.09498134	Eh
Electronic Energy	-3973.13084225	Eh
One Electron Energy	-6777.45673502	Eh
Two Electron Energy	2804.32589277	Eh
Potential Energy	-3628.97149329	Eh
Kinetic Energy	1811.93563238	Eh
Virial Ratio	2.00281480
Dispersion correction	-0.021677636	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.87575	38.89146	1.01571
y	-13.24096	12.01981	-1.22115
z	12.16712	-11.51022	0.65690
μ [Debye]			4.36893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0358609	Eh
Final Single Point Energy	-1817.05753854
CPCM Dielectric	-0.02741697	Eh
Nuclear Repulsion	2156.09498134	Eh
Dispersion correction	-0.021677636	Eh

Report data

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