propiconazole_RS_CONF135_gas

Title:	propiconazole_RS_CONF135_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207075
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_CONF135_gas
Cl	1.535875	2.088843	1.390119
Cl	5.647705	-0.876700	-0.238975
O	-0.968264	-1.027942	-0.705097
O	-0.826024	0.345095	1.047632
N	-2.071882	1.550842	-1.177757
N	-2.834525	1.097419	-2.177190
N	-4.094045	2.138748	-0.641295
C	-0.319455	0.109973	-0.226194
C	-1.653145	-1.688263	0.355330
C	-1.164194	-0.914515	1.582689
C	-3.156656	-1.647483	0.112496
C	-0.659966	1.297170	-1.135692
C	1.192620	-0.113609	-0.201189
C	-3.928164	-2.757365	0.821276
C	2.077236	0.713508	0.489932
C	1.741059	-1.172040	-0.919176
C	-3.862409	-2.732672	2.343009
C	3.444982	0.482657	0.483962
C	3.102182	-1.420273	-0.944258
C	-2.841301	2.165013	-0.265898
C	3.948458	-0.587963	-0.233132
C	-4.035495	1.474472	-1.815676
H	-1.313285	-2.730099	0.387415
H	-1.927727	-0.767400	2.344639
H	-0.293721	-1.394822	2.046277
H	-3.322007	-1.738489	-0.962838
H	-3.555776	-0.668633	0.399186
H	-0.328670	1.081595	-2.149792
H	-0.139482	2.191750	-0.794775
H	-3.573287	-3.727810	0.460344
H	-4.973638	-2.691031	0.512538
H	1.080352	-1.822594	-1.474190
H	-4.182334	-1.767639	2.740413
H	-4.515028	-3.492928	2.772058
H	-2.857287	-2.931279	2.719788
H	4.107177	1.135207	1.034939
H	3.497455	-2.252360	-1.509457
H	-2.448455	2.611616	0.633730
H	-4.902870	1.268572	-2.423071

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	1.730594
Cl2	C21	1.723614
O3	C9	1.424637
O3	C8	1.394687
O4	C10	1.409703
O4	C8	1.390873
N5	C12	1.435140
N5	C20	1.341901
N5	N6	1.336444
N6	C22	1.309653
N7	C22	1.350504
N7	C20	1.308044
C8	C12	1.533809
C8	C13	1.528720
C9	C10	1.531068
C9	C11	1.523541
C9	H23	1.096338
C10	H25	1.096965
C10	H24	1.088666
C11	C14	1.526248
C11	H27	1.095279
C11	H26	1.091772
C12	H29	1.089679
C12	H28	1.088406
C13	C15	1.394387
C13	C16	1.391606
C14	C17	1.523353
C14	H30	1.094520
C14	H31	1.092124
C15	C18	1.387104
C16	C19	1.383801
C16	H32	1.080646
C17	H35	1.091640
C17	H33	1.091591
C17	H34	1.089947
C18	C21	1.383452
C18	H36	1.080694
C19	C21	1.383699
C19	H37	1.080768
C20	H38	1.078477
C22	H39	1.078732

Total SCF energy

	Value	Units
Total Energy	-1817.01702128	Eh
Nuclear Repulsion	2168.86423577	Eh
Electronic Energy	-3985.88125705	Eh
One Electron Energy	-6802.84560781	Eh
Two Electron Energy	2816.96435076	Eh
Potential Energy	-3628.93439544	Eh
Kinetic Energy	1811.91737416	Eh
Virial Ratio	2.00281450
Dispersion correction	-0.022686024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.40051	37.94163	0.54112
y	-18.20098	17.23708	-0.96389
z	4.66213	-4.18800	0.47413
μ [Debye]			3.05724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01702128	Eh
Final Single Point Energy	-1817.0397073
Nuclear Repulsion	2168.86423577	Eh
Dispersion correction	-0.022686024	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License