propiconazole_RS_CONF22_gas

Title:	propiconazole_RS_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207047
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_CONF22_gas
Cl	1.651419	2.035852	1.897148
Cl	4.577984	-0.450438	-1.793516
O	-1.599307	-0.805122	0.616340
O	-0.715171	0.320836	2.306521
N	-1.544349	1.602227	-1.000887
N	-0.642943	2.273837	-1.724008
N	-2.068955	1.183718	-3.067486
C	-0.775153	0.281981	0.917828
C	-1.369309	-1.805210	1.600017
C	-0.694216	-1.019577	2.743484
C	-2.679021	-2.465617	1.978661
C	-1.462380	1.559947	0.432793
C	0.598894	0.103675	0.275010
C	-3.369990	-3.175701	0.821079
C	1.719182	0.842739	0.648001
C	0.749478	-0.792234	-0.778686
C	-4.646439	-3.881227	1.255463
C	2.943862	0.673695	0.020443
C	1.958706	-0.975110	-1.425211
C	-2.383543	0.949810	-1.820051
C	3.055094	-0.239537	-1.012406
C	-0.995908	1.995771	-2.954017
H	-0.679996	-2.561464	1.201695
H	-1.244359	-1.083430	3.684161
H	0.329762	-1.365183	2.917522
H	-3.347104	-1.715245	2.414562
H	-2.469875	-3.189931	2.773112
H	-0.907732	2.436152	0.760982
H	-2.464324	1.604593	0.862453
H	-2.682180	-3.903063	0.378939
H	-3.598408	-2.455925	0.032219
H	-0.107498	-1.359228	-1.114263
H	-5.366568	-3.176436	1.674084
H	-5.128599	-4.383058	0.416871
H	-4.444464	-4.635277	2.017920
H	3.797906	1.257490	0.332390
H	2.042441	-1.676722	-2.242796
H	-3.194301	0.333110	-1.465232
H	-0.464929	2.398698	-3.801935

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	1.728722
Cl2	C21	1.724473
O3	C9	1.421512
O3	C8	1.397111
O4	C10	1.409994
O4	C8	1.390531
N5	C12	1.436644
N5	C20	1.341985
N5	N6	1.336599
N6	C22	1.309514
N7	C22	1.350457
N7	C20	1.307583
C8	C12	1.529947
C8	C13	1.527420
C9	C10	1.542883
C9	C11	1.514878
C9	H23	1.098059
C10	H25	1.094652
C10	H24	1.091608
C11	C14	1.523697
C11	H27	1.095228
C11	H26	1.095172
C12	H29	1.091097
C12	H28	1.087694
C13	C15	1.392976
C13	C16	1.391260
C14	C17	1.521768
C14	H30	1.094361
C14	H31	1.092040
C15	C18	1.386451
C16	C19	1.383355
C16	H32	1.080973
C17	H35	1.091204
C17	H33	1.091128
C17	H34	1.089747
C18	C21	1.383164
C18	H36	1.080518
C19	C21	1.383308
C19	H37	1.080609
C20	H38	1.078677
C22	H39	1.078542

Total SCF energy

	Value	Units
Total Energy	-1817.01870552	Eh
Nuclear Repulsion	2187.71336075	Eh
Electronic Energy	-4004.73206626	Eh
One Electron Energy	-6840.70451378	Eh
Two Electron Energy	2835.97244752	Eh
Potential Energy	-3628.94026333	Eh
Kinetic Energy	1811.92155782	Eh
Virial Ratio	2.00281312
Dispersion correction	-0.022311882	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.72210	36.12782	-0.59429
y	-24.13953	22.94878	-1.19075
z	9.55097	-8.32346	1.22751
μ [Debye]			4.60188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01870552	Eh
Final Single Point Energy	-1817.0410174
Nuclear Repulsion	2187.71336075	Eh
Dispersion correction	-0.022311882	Eh

Report data

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