propiconazole_RR_CONF214_water

Title:	propiconazole_RR_CONF214_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207147
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF214_water
Cl	0.573621	-1.243429	2.350549
Cl	1.391341	-5.389564	-0.893743
O	-0.734502	0.757054	0.646981
O	-0.061573	1.076717	-1.470647
N	1.369763	2.644093	0.393242
N	1.015204	3.141500	1.581568
N	0.925280	4.736350	0.004198
C	0.316600	0.522840	-0.243087
C	-1.780599	1.480445	-0.000082
C	-1.470006	1.230986	-1.467613
C	-3.120205	0.971482	0.500522
C	1.601728	1.238203	0.195805
C	0.577749	-0.974588	-0.371562
C	-4.304134	1.871013	0.158498
C	0.696878	-1.826410	0.725575
C	0.743171	-1.535498	-1.633997
C	-4.626314	1.992258	-1.324097
C	0.944177	-3.182647	0.574757
C	0.992685	-2.885595	-1.814109
C	1.297724	3.601244	-0.533847
C	1.085773	-3.700385	-0.700554
C	0.764915	4.391841	1.296377
H	-1.683343	2.549509	0.236375
H	-1.967877	0.327576	-1.839731
H	-1.719230	2.064952	-2.120662
H	-3.060305	0.888415	1.588360
H	-3.291259	-0.040003	0.118024
H	2.368052	1.107595	-0.568180
H	1.989127	0.824727	1.123862
H	-4.133385	2.866604	0.578075
H	-5.180410	1.474708	0.676277
H	0.675750	-0.906668	-2.509925
H	-4.761724	1.012886	-1.786745
H	-5.549721	2.553413	-1.471957
H	-3.849088	2.518679	-1.879096
H	1.025280	-3.821745	1.442730
H	1.112488	-3.287292	-2.810219
H	1.543573	3.437283	-1.570350
H	0.461994	5.092568	2.058473

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	1.730780
Cl2	C21	1.727431
O3	C9	1.426991
O3	C8	1.397102
O4	C10	1.416860
O4	C8	1.398820
N5	C12	1.438512
N5	N6	1.336130
N5	C20	1.334474
N6	C22	1.306649
N7	C22	1.346896
N7	C20	1.310219
C8	C12	1.534902
C8	C13	1.525449
C9	C10	1.520640
C9	C11	1.517956
C9	H23	1.099213
C10	H24	1.096584
C10	H25	1.088157
C11	C14	1.525721
C11	H27	1.094836
C11	H26	1.092648
C12	H28	1.089947
C12	H29	1.087350
C13	C15	1.394095
C13	C16	1.391304
C14	C17	1.522034
C14	H30	1.093801
C14	H31	1.092251
C15	C18	1.386824
C16	C19	1.384724
C16	H32	1.080381
C17	H33	1.091581
C17	H34	1.090614
C17	H35	1.090515
C18	C21	1.383662
C18	H36	1.080926
C19	C21	1.382951
C19	H37	1.080717
C20	H38	1.077805
C22	H39	1.078689

Solvation input


CPCM Dielectric	-0.02742414Eh
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	-1817.03378754	Eh
Nuclear Repulsion	2164.75498492	Eh
Electronic Energy	-3981.78877246	Eh
One Electron Energy	-6794.97804076	Eh
Two Electron Energy	2813.18926830	Eh
Potential Energy	-3628.96529793	Eh
Kinetic Energy	1811.93151039	Eh
Virial Ratio	2.00281593
Dispersion correction	-0.021855754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.10608	26.53939	-0.56669
y	26.54592	-27.30227	-0.75635
z	-10.21686	8.59727	-1.61959
μ [Debye]			4.76632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03378754	Eh
CPCM Dielectric	-0.02742414	Eh
Nuclear Repulsion	2164.75498492	Eh
Dispersion correction	-0.021855754	Eh

Report data

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