propiconazole_RR_CONF94_gas

Title:	propiconazole_RR_CONF94_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207340
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_CONF94_gas
Cl	-0.372979	-1.200663	2.137739
Cl	0.968991	-5.350760	-0.916927
O	-0.787054	1.016715	0.245826
O	0.503650	1.244338	-1.556055
N	1.493429	2.624718	0.693349
N	2.207656	3.443139	-0.084897
N	0.848340	4.622438	1.253432
C	0.438719	0.643895	-0.303911
C	-1.684781	1.378585	-0.795032
C	-0.812508	1.304916	-2.054906
C	-2.889344	0.457247	-0.841634
C	1.578772	1.199559	0.555818
C	0.559414	-0.876645	-0.416827
C	-3.717251	0.421743	0.439344
C	0.209872	-1.757323	0.605500
C	1.071716	-1.432797	-1.585276
C	-4.318669	1.765354	0.829091
C	0.333036	-3.130886	0.457988
C	1.204002	-2.799389	-1.757474
C	0.680660	3.346041	1.481326
C	0.824171	-3.643986	-0.729366
C	1.791174	4.627507	0.286020
H	-2.002311	2.409583	-0.608805
H	-1.053244	0.416410	-2.653377
H	-0.901611	2.184727	-2.691459
H	-2.552754	-0.555093	-1.087405
H	-3.522643	0.781339	-1.675803
H	2.535955	0.963508	0.093914
H	1.556564	0.734795	1.541400
H	-3.103235	0.037579	1.256176
H	-4.521858	-0.304497	0.301200
H	1.375347	-0.775195	-2.388004
H	-4.972080	1.663234	1.695333
H	-3.555063	2.498718	1.091095
H	-4.915834	2.185839	0.017560
H	0.048786	-3.790456	1.265437
H	1.599057	-3.199431	-2.680436
H	0.005055	2.901680	2.194871
H	2.186153	5.531281	-0.150771

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	1.731283
Cl2	C21	1.723145
O3	C9	1.421355
O3	C8	1.394175
O4	C10	1.408827
O4	C8	1.390184
N5	C12	1.434321
N5	C20	1.342314
N5	N6	1.336263
N6	C22	1.309108
N7	C22	1.350869
N7	C20	1.307380
C8	C12	1.532194
C8	C13	1.529496
C9	C10	1.534135
C9	C11	1.517237
C9	H23	1.094743
C10	H24	1.097982
C10	H25	1.089590
C11	C14	1.525646
C11	H27	1.096331
C11	H26	1.094773
C12	H29	1.089895
C12	H28	1.088703
C13	C15	1.393889
C13	C16	1.391773
C14	C17	1.522792
C14	H31	1.092658
C14	H30	1.091701
C15	C18	1.386941
C16	C19	1.383736
C16	H32	1.081205
C17	H35	1.091786
C17	H34	1.090671
C17	H33	1.089839
C18	C21	1.383580
C18	H36	1.080650
C19	C21	1.383699
C19	H37	1.080722
C20	H38	1.078446
C22	H39	1.078704

Total SCF energy

	Value	Units
Total Energy	-1817.01787551	Eh
Nuclear Repulsion	2186.90734173	Eh
Electronic Energy	-4003.92521724	Eh
One Electron Energy	-6838.83945223	Eh
Two Electron Energy	2834.91423499	Eh
Potential Energy	-3628.94166400	Eh
Kinetic Energy	1811.92378849	Eh
Virial Ratio	2.00281142
Dispersion correction	-0.022584127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.28488	20.55389	-0.73099
y	22.28760	-23.31790	-1.03031
z	-5.76778	5.10958	-0.65820
μ [Debye]			3.62071

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01787551	Eh
Final Single Point Energy	-1817.04045963
Nuclear Repulsion	2186.90734173	Eh
Dispersion correction	-0.022584127	Eh

Report data

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