propiconazole_RR_CONF142_gas

Title:	propiconazole_RR_CONF142_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434915
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_RR_CONF142_gas
Cl	-0.101811	-1.270632	2.056217
Cl	0.942072	-5.266976	-1.305415
O	-0.749425	1.021809	0.314256
O	0.348850	1.341365	-1.596077
N	1.534266	2.630659	0.641460
N	1.119793	3.091447	1.825329
N	1.476408	4.790261	0.405516
C	0.412881	0.685497	-0.363649
C	-1.761577	1.366087	-0.618575
C	-1.013108	1.407007	-1.959322
C	-2.909431	0.372392	-0.604535
C	1.635996	1.222454	0.386288
C	0.541734	-0.825803	-0.564127
C	-3.611107	0.226797	0.742424
C	0.315757	-1.754584	0.451225
C	0.928835	-1.322888	-1.805107
C	-4.250588	1.510914	1.253373
C	0.435844	-3.118415	0.228194
C	1.056751	-2.678596	-2.051753
C	1.736536	3.659535	-0.196690
C	0.799525	-3.572185	-1.027162
C	1.102402	4.387060	1.639429
H	-2.123060	2.363224	-0.349375
H	-1.292608	0.560230	-2.599050
H	-1.179759	2.329029	-2.516241
H	-2.537927	-0.604898	-0.929440
H	-3.635252	0.692539	-1.361535
H	2.528830	1.017738	-0.206984
H	1.747660	0.720801	1.344782
H	-2.901165	-0.151876	1.480133
H	-4.380467	-0.542766	0.640354
H	1.133348	-0.627967	-2.607704
H	-4.939839	1.934206	0.519741
H	-4.818125	1.326634	2.165304
H	-3.507332	2.272889	1.490358
H	0.248190	-3.816496	1.031508
H	1.352758	-3.032841	-3.028940
H	2.073628	3.536644	-1.213677
H	0.814981	5.069605	2.423704

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	1.727591
Cl2	C21	1.723386
O3	C9	1.418856
O3	C8	1.386945
O4	C8	1.397548
O4	C10	1.411094
N5	N6	1.336286
N5	C20	1.342384
N5	C12	1.434748
N6	C22	1.308997
N7	C22	1.350923
N7	C20	1.307234
C8	C13	1.529975
C8	C12	1.531907
C9	H23	1.094267
C9	C10	1.536061
C9	C11	1.518287
C10	H25	1.089980
C10	H24	1.097453
C11	H27	1.096521
C11	H26	1.094840
C11	C14	1.525728
C12	H29	1.087582
C12	H28	1.091345
C13	C16	1.391751
C13	C15	1.394503
C14	H31	1.092959
C14	H30	1.091616
C14	C17	1.522814
C15	C18	1.387155
C16	H32	1.081158
C16	C19	1.383886
C17	H35	1.090503
C17	H33	1.091998
C17	H34	1.089805
C18	C21	1.383506
C18	H36	1.080669
C19	H37	1.080742
C19	C21	1.383638
C20	H38	1.078423
C22	H39	1.078687

Total SCF energy

	Value	Units
Total Energy	-1817.01706752	Eh
Nuclear Repulsion	2188.52641713	Eh
Electronic Energy	-4005.54348465	Eh
One Electron Energy	-6842.24165990	Eh
Two Electron Energy	2836.69817524	Eh
Potential Energy	-3628.93727063	Eh
Kinetic Energy	1811.92020311	Eh
Virial Ratio	2.00281296
Dispersion correction	-0.022512770	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.38372	20.92725	-0.45647
y	21.68228	-22.55979	-0.87751
z	-4.05733	2.87030	-1.18703
μ [Debye]			3.92741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01706752	Eh
Final Single Point Energy	-1817.03958029
Nuclear Repulsion	2188.52641713	Eh
Dispersion correction	-0.022512770	Eh

Report data

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