propiconazole_RR_CONF31_water

Title:	propiconazole_RR_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434740
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_CONF31_water
Cl	-0.652234	-0.386881	2.463657
Cl	1.750899	-4.109394	-0.489304
O	-1.834615	1.516427	0.470092
O	-0.642212	2.002553	-1.372031
N	1.742892	2.171623	0.494373
N	2.297150	2.614272	-0.636891
N	3.727804	1.284707	0.470694
C	-0.549626	1.472049	-0.076412
C	-2.774039	1.567841	-0.602725
C	-1.992083	2.360737	-1.636556
C	-3.205955	0.190235	-1.080267
C	0.350018	2.368291	0.794770
C	0.007432	0.050126	-0.158148
C	-3.803502	-0.680597	0.016280
C	-0.004649	-0.833933	0.918687
C	0.606792	-0.394291	-1.333432
C	-4.148127	-2.075682	-0.481016
C	0.521591	-2.113603	0.827095
C	1.147133	-1.662855	-1.452379
C	2.599713	1.369362	1.129175
C	1.092502	-2.517070	-0.366159
C	3.481080	2.061272	-0.600623
H	-3.640301	2.123807	-0.238592
H	-2.238028	2.092497	-2.664489
H	-2.133455	3.438228	-1.513258
H	-2.366500	-0.330585	-1.552627
H	-3.947919	0.342726	-1.870231
H	0.205888	2.145511	1.849641
H	0.084915	3.413465	0.638903
H	-4.701143	-0.198155	0.414672
H	-3.103249	-0.761166	0.850177
H	0.650990	0.261254	-2.190059
H	-4.854795	-2.043934	-1.312286
H	-3.255803	-2.600346	-0.828198
H	-4.596274	-2.679702	0.308722
H	0.488966	-2.779454	1.678163
H	1.601265	-1.973781	-2.382564
H	2.370922	0.893351	2.069971
H	4.206357	2.233682	-1.380139

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	1.733826
Cl2	C21	1.727468
O3	C8	1.397080
O3	C9	1.426919
O4	C8	1.403081
O4	C10	1.421415
N5	C12	1.438407
N5	C20	1.334443
N5	N6	1.335252
N6	C22	1.307216
N7	C22	1.345974
N7	C20	1.308951
C8	C12	1.539989
C8	C13	1.529333
C9	C11	1.520656
C9	H23	1.091834
C9	C10	1.519522
C10	H25	1.093698
C10	H24	1.090453
C11	H27	1.094444
C11	C14	1.522441
C11	H26	1.095017
C12	H29	1.089478
C12	H28	1.087730
C13	C15	1.393298
C13	C16	1.392132
C14	H31	1.091893
C14	H30	1.094178
C14	C17	1.520635
C15	C18	1.386677
C16	C19	1.383969
C16	H32	1.079584
C17	H34	1.091810
C17	H33	1.091512
C17	H35	1.090579
C18	C21	1.382961
C18	H36	1.081082
C19	H37	1.080812
C19	C21	1.382947
C20	H38	1.078902
C22	H39	1.078609

Solvation input


CPCM Dielectric	-0.02893001Eh
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	-1817.03318556	Eh
Nuclear Repulsion	2248.49361010	Eh
Electronic Energy	-4065.52679567	Eh
One Electron Energy	-6962.78863329	Eh
Two Electron Energy	2897.26183763	Eh
Potential Energy	-3628.97345720	Eh
Kinetic Energy	1811.94027164	Eh
Virial Ratio	2.00281075
Dispersion correction	-0.024699437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.23670	23.02151	-2.21519
y	9.49663	-9.03190	0.46473
z	-10.38700	10.11551	-0.27149
μ [Debye]			5.79438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03318556	Eh
Final Single Point Energy	-1817.057885
CPCM Dielectric	-0.02893001	Eh
Nuclear Repulsion	2248.4936101	Eh
Dispersion correction	-0.024699437	Eh

Report data

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