propiconazole_RS_CONF22_water

Title:	propiconazole_RS_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434549
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_CONF22_water
Cl	1.757859	1.999181	1.777000
Cl	4.287615	-0.551598	-2.155697
O	-1.696409	-0.703313	0.744342
O	-0.662891	0.409373	2.371079
N	-1.433688	1.724314	-0.944657
N	-0.470519	2.377174	-1.601984
N	-1.772728	1.246246	-3.037563
C	-0.803153	0.338118	0.981279
C	-1.438860	-1.705112	1.726484
C	-0.906102	-0.883719	2.906745
C	-2.704428	-2.478438	2.019053
C	-1.441094	1.644533	0.493635
C	0.523821	0.083137	0.266093
C	-3.210159	-3.296613	0.837679
C	1.690785	0.792460	0.536812
C	0.562749	-0.823731	-0.789212
C	-4.479593	-4.064795	1.171050
C	2.852980	0.598594	-0.194203
C	1.705084	-1.033465	-1.541821
C	-2.187862	1.045533	-1.811111
C	2.845986	-0.315831	-1.232061
C	-0.719902	2.063274	-2.845239
H	-0.663065	-2.389788	1.361227
H	-1.637280	-0.794296	3.713559
H	0.009936	-1.314269	3.315891
H	-3.478049	-1.783668	2.362115
H	-2.494167	-3.146301	2.859748
H	-0.897587	2.504077	0.877717
H	-2.467217	1.702775	0.856135
H	-2.429535	-3.995585	0.523689
H	-3.397049	-2.641016	-0.016289
H	-0.326131	-1.383020	-1.045126
H	-5.289116	-3.388956	1.452691
H	-4.823985	-4.651986	0.319287
H	-4.321698	-4.752963	2.003428
H	3.744963	1.162824	0.039177
H	1.696140	-1.743897	-2.356252
H	-3.029457	0.441888	-1.511811
H	-0.118259	2.448402	-3.653355

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	1.731687
Cl2	C21	1.728289
O3	C9	1.426371
O3	C8	1.392345
O4	C10	1.420625
O4	C8	1.398676
N5	C12	1.440522
N5	C20	1.334266
N5	N6	1.336413
N6	C22	1.306296
N7	C20	1.310270
N7	C22	1.346464
C8	C13	1.528845
C8	C12	1.533455
C9	C10	1.533471
C9	C11	1.511718
C9	H23	1.097293
C10	H25	1.091741
C10	H24	1.092505
C11	H26	1.094937
C11	H27	1.094084
C11	C14	1.523423
C12	H29	1.089829
C12	H28	1.087076
C13	C16	1.391975
C13	C15	1.392204
C14	C17	1.520757
C14	H30	1.093858
C14	H31	1.092702
C15	C18	1.386602
C16	H32	1.080927
C16	C19	1.383957
C17	H33	1.091516
C17	H35	1.091494
C17	H34	1.090367
C18	H36	1.080951
C18	C21	1.383247
C19	C21	1.382970
C19	H37	1.080783
C20	H38	1.078077
C22	H39	1.078587

Solvation input


CPCM Dielectric	-0.02672301Eh
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	-1817.03431022	Eh
Nuclear Repulsion	2197.85700525	Eh
Electronic Energy	-4014.89131548	Eh
One Electron Energy	-6861.33716521	Eh
Two Electron Energy	2846.44584973	Eh
Potential Energy	-3628.97246435	Eh
Kinetic Energy	1811.93815413	Eh
Virial Ratio	2.00281254
Dispersion correction	-0.022646793	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.33128	35.21865	-1.11263
y	-24.21912	22.51496	-1.70416
z	10.94997	-9.31245	1.63751
μ [Debye]			6.63966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03431022	Eh
Final Single Point Energy	-1817.05695701
CPCM Dielectric	-0.02672301	Eh
Nuclear Repulsion	2197.85700525	Eh
Dispersion correction	-0.022646793	Eh

Report data

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