propiconazole_RS_CONF234_water

Title:	propiconazole_RS_CONF234_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434545
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_RS_CONF234_water
Cl	1.222739	0.232485	-2.417542
Cl	5.709446	-0.457536	0.370919
O	-0.926665	-0.543347	-0.565960
O	-0.822227	0.011930	1.594638
N	-2.001008	2.005923	-0.182257
N	-2.841241	2.289747	0.816297
N	-3.959483	2.086590	-1.120596
C	-0.289703	0.308345	0.341309
C	-1.625026	-1.577168	0.134304
C	-1.161493	-1.364220	1.573627
C	-3.124702	-1.442125	-0.087754
C	-0.597355	1.775640	0.020874
C	1.224068	0.098459	0.316251
C	-3.903936	-2.735141	0.139795
C	1.966320	0.053431	-0.863055
C	1.924719	-0.015756	1.512732
C	-3.832655	-3.308877	1.547886
C	3.342301	-0.117199	-0.856283
C	3.297827	-0.190802	1.550202
C	-2.683060	1.869587	-1.319609
C	3.995452	-0.243344	0.357084
C	-3.995338	2.330821	0.203224
H	-1.278496	-2.541644	-0.249725
H	-1.934355	-1.532775	2.320627
H	-0.297286	-1.991534	1.817400
H	-3.286405	-1.128126	-1.121588
H	-3.523555	-0.643273	0.547231
H	-0.071248	2.089590	-0.878390
H	-0.246619	2.408655	0.834347
H	-3.556867	-3.488238	-0.573854
H	-4.949847	-2.544448	-0.110934
H	1.389009	0.032336	2.450256
H	-2.827829	-3.644046	1.811022
H	-4.147149	-2.578845	2.296301
H	-4.488825	-4.174813	1.642348
H	3.892518	-0.148060	-1.786120
H	3.807938	-0.282501	2.498467
H	-2.211236	1.639143	-2.261393
H	-4.906783	2.556461	0.733962

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	1.732456
Cl2	C21	1.727381
O3	C8	1.397940
O3	C9	1.430686
O4	C8	1.393656
O4	C10	1.417509
N5	N6	1.335536
N5	C20	1.333174
N5	C12	1.436849
N6	C22	1.307473
N7	C20	1.309944
N7	C22	1.346638
C8	C13	1.528458
C8	C12	1.533063
C9	H23	1.094429
C9	C11	1.522030
C9	C10	1.527043
C10	H25	1.095355
C10	H24	1.087996
C11	H27	1.095652
C11	H26	1.092500
C11	C14	1.526720
C12	H28	1.088131
C12	H29	1.088789
C13	C16	1.391231
C13	C15	1.394177
C14	C17	1.522161
C14	H30	1.094032
C14	H31	1.092318
C15	C18	1.386537
C16	H32	1.080856
C16	C19	1.384728
C17	H33	1.091446
C17	H34	1.091778
C17	H35	1.090563
C18	H36	1.080874
C18	C21	1.383755
C19	H37	1.080661
C19	C21	1.383102
C20	H38	1.078276
C22	H39	1.078577

Solvation input


CPCM Dielectric	-0.02707429Eh
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	-1817.03348645	Eh
Nuclear Repulsion	2173.62567238	Eh
Electronic Energy	-3990.65915883	Eh
One Electron Energy	-6812.58629434	Eh
Two Electron Energy	2821.92713551	Eh
Potential Energy	-3628.96282874	Eh
Kinetic Energy	1811.92934229	Eh
Virial Ratio	2.00281697
Dispersion correction	-0.022657923	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.24626	37.17923	0.93298
y	-14.73564	13.55636	-1.17929
z	12.03412	-11.43458	0.59954
μ [Debye]			4.11474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03348645	Eh
Final Single Point Energy	-1817.05614437
CPCM Dielectric	-0.02707429	Eh
Nuclear Repulsion	2173.62567238	Eh
Dispersion correction	-0.022657923	Eh

Report data

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