propiconazole_RS_CONF7_water

Title:	propiconazole_RS_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206876
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RS_CONF7_water
Cl	1.386032	1.726064	2.033484
Cl	4.696236	-0.029826	-1.751795
O	-1.613095	-1.012700	0.071035
O	-0.910741	-0.164074	2.012410
N	-1.379071	1.695308	-1.086241
N	-0.398786	2.507265	-1.492971
N	-1.410775	1.555662	-3.254949
C	-0.860817	0.027794	0.633115
C	-1.757446	-2.068958	1.026703
C	-0.916433	-1.569159	2.200093
C	-3.227287	-2.270335	1.350266
C	-1.545782	1.360566	0.305365
C	0.566687	-0.011782	0.087241
C	-3.475958	-3.502714	2.210708
C	1.611476	0.727964	0.636727
C	0.846982	-0.751521	-1.057279
C	-4.948332	-3.685388	2.543713
C	2.883332	0.722520	0.085477
C	2.104909	-0.770621	-1.635503
C	-1.960484	1.128340	-2.144856
C	3.115966	-0.029339	-1.052546
C	-0.461770	2.391524	-2.792330
H	-1.337234	-2.987251	0.605834
H	-1.348601	-1.785661	3.176405
H	0.100026	-1.975353	2.175007
H	-3.783215	-2.370499	0.413378
H	-3.615570	-1.378320	1.854091
H	-1.127488	2.172054	0.895046
H	-2.607654	1.285702	0.538289
H	-2.904630	-3.435254	3.141268
H	-3.104054	-4.390142	1.690600
H	0.062625	-1.331318	-1.521548
H	-5.551164	-3.787298	1.639641
H	-5.110939	-4.577393	3.149306
H	-5.336474	-2.832586	3.103191
H	3.676151	1.303105	0.535744
H	2.284667	-1.355620	-2.526321
H	-2.782652	0.435915	-2.065170
H	0.202659	2.942542	-3.439043

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	1.731461
Cl2	C21	1.728063
O3	C9	1.431719
O3	C8	1.401600
O4	C10	1.417576
O4	C8	1.393471
N5	C12	1.440976
N5	N6	1.336287
N5	C20	1.334226
N6	C22	1.306023
N7	C22	1.346585
N7	C20	1.310378
C8	C12	1.533909
C8	C13	1.528827
C9	C10	1.527726
C9	C11	1.518446
C9	H23	1.094062
C10	H25	1.094903
C10	H24	1.089416
C11	C14	1.523468
C11	H27	1.095579
C11	H26	1.094005
C12	H29	1.089693
C12	H28	1.086833
C13	C15	1.393106
C13	C16	1.391296
C14	C17	1.520575
C14	H30	1.094033
C14	H31	1.093779
C15	C18	1.386190
C16	C19	1.384590
C16	H32	1.080244
C17	H33	1.091393
C17	H35	1.091302
C17	H34	1.090347
C18	C21	1.383657
C18	H36	1.080917
C19	C21	1.382597
C19	H37	1.080784
C20	H38	1.077851
C22	H39	1.078575

Solvation input


CPCM Dielectric	-0.02652728Eh
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	-1817.03375663	Eh
Nuclear Repulsion	2184.01503708	Eh
Electronic Energy	-4001.04879371	Eh
One Electron Energy	-6833.69339812	Eh
Two Electron Energy	2832.64460441	Eh
Potential Energy	-3628.97092150	Eh
Kinetic Energy	1811.93716488	Eh
Virial Ratio	2.00281279
Dispersion correction	-0.022448294	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.57090	37.35232	-1.21857
y	-24.76408	22.79563	-1.96845
z	12.00978	-10.65193	1.35785
μ [Debye]			6.82201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03375663	Eh
Final Single Point Energy	-1817.05620492
CPCM Dielectric	-0.02652728	Eh
Nuclear Repulsion	2184.01503708	Eh
Dispersion correction	-0.022448294	Eh

Report data

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