propiconazole_RS_CONF38_gas

Title:	propiconazole_RS_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207019
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_CONF38_gas
Cl	0.014823	-1.790814	-1.817524
Cl	4.757412	0.146921	-0.362598
O	-1.808496	-1.178260	0.403719
O	-1.560144	0.661313	1.620039
N	-1.358355	2.218038	-0.827539
N	-0.424215	2.498185	-1.741509
N	-0.774332	4.269049	-0.412311
C	-1.241229	0.085863	0.379597
C	-1.613530	-1.670668	1.716770
C	-1.688741	-0.388223	2.561882
C	-2.661932	-2.712555	2.040679
C	-1.920994	0.900181	-0.723810
C	0.274101	0.048230	0.190876
C	-2.669622	-3.914371	1.098820
C	0.904424	-0.743098	-0.766699
C	1.080343	0.883732	0.956962
C	-1.351174	-4.675085	1.042935
C	2.279860	-0.721374	-0.937727
C	2.454230	0.929226	0.801279
C	-1.549695	3.285489	-0.036707
C	3.046779	0.116919	-0.148576
C	-0.104716	3.735650	-1.456388
H	-0.610054	-2.108973	1.800339
H	-2.649321	-0.285629	3.074732
H	-0.891928	-0.346271	3.309347
H	-3.647446	-2.237128	2.037540
H	-2.485653	-3.053032	3.066517
H	-2.987888	0.968242	-0.506141
H	-1.795732	0.409344	-1.686568
H	-2.944928	-3.586796	0.094306
H	-3.463834	-4.590759	1.424304
H	0.619558	1.527815	1.692255
H	-1.014237	-4.968016	2.039093
H	-1.455010	-5.585613	0.453464
H	-0.559754	-4.085595	0.579960
H	2.743281	-1.347911	-1.686208
H	3.052904	1.592910	1.408665
H	-2.252529	3.295778	0.781274
H	0.634025	4.277246	-2.025683

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	1.730125
Cl2	C21	1.724230
O3	C9	1.415832
O3	C8	1.385778
O4	C10	1.416027
O4	C8	1.404117
N5	C12	1.436687
N5	C20	1.342191
N5	N6	1.336578
N6	C22	1.309463
N7	C22	1.350184
N7	C20	1.307538
C8	C12	1.530589
C8	C13	1.527500
C9	C10	1.537705
C9	C11	1.513140
C9	H23	1.098207
C10	H24	1.093734
C10	H25	1.093332
C11	C14	1.526931
C11	H27	1.095145
C11	H26	1.094202
C12	H28	1.090997
C12	H29	1.087895
C13	C15	1.393003
C13	C16	1.391035
C14	C17	1.523192
C14	H31	1.092801
C14	H30	1.091855
C15	C18	1.386199
C16	C19	1.383428
C16	H32	1.080658
C17	H33	1.091634
C17	H35	1.090041
C17	H34	1.089642
C18	C21	1.383351
C18	H36	1.080524
C19	C21	1.383178
C19	H37	1.080650
C20	H38	1.078506
C22	H39	1.078500

Total SCF energy

	Value	Units
Total Energy	-1817.01816732	Eh
Nuclear Repulsion	2210.82577791	Eh
Electronic Energy	-4027.84394523	Eh
One Electron Energy	-6887.01740999	Eh
Two Electron Energy	2859.17346475	Eh
Potential Energy	-3628.93938294	Eh
Kinetic Energy	1811.92121563	Eh
Virial Ratio	2.00281301
Dispersion correction	-0.023209652	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.05342	24.24498	-0.80844
y	-15.88850	14.73066	-1.15784
z	17.42669	-16.25374	1.17295
μ [Debye]			4.66610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01816732	Eh
Final Single Point Energy	-1817.04137697
Nuclear Repulsion	2210.82577791	Eh
Dispersion correction	-0.023209652	Eh

Report data

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