propiconazole_RS_CONF186_gas

Title:	propiconazole_RS_CONF186_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207061
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_CONF186_gas
Cl	0.872190	-0.729324	-2.228148
Cl	5.698346	-0.545980	0.018060
O	-1.008062	-0.655331	0.017107
O	-0.596547	0.590473	1.824726
N	-2.029111	1.935347	-0.313881
N	-2.672844	2.588158	0.657878
N	-4.124471	1.842183	-0.882455
C	-0.253858	0.419876	0.488810
C	-1.556065	-1.380521	1.113148
C	-0.929035	-0.685744	2.323365
C	-3.074087	-1.316876	1.099334
C	-0.615112	1.704232	-0.269997
C	1.243638	0.150107	0.336265
C	-3.725765	-1.890045	-0.154772
C	1.817614	-0.361026	-0.826609
C	2.103390	0.462734	1.384734
C	-3.527611	-3.391031	-0.322693
C	3.183556	-0.577765	-0.929782
C	3.469381	0.255146	1.306893
C	-2.911571	1.490718	-1.220747
C	4.001244	-0.272730	0.143807
C	-3.923497	2.509833	0.274808
H	-1.217559	-2.418982	1.043786
H	-1.619709	-0.561960	3.157694
H	-0.039441	-1.219072	2.680283
H	-3.388314	-0.278605	1.241818
H	-3.436266	-1.868996	1.974349
H	-0.241809	1.644932	-1.291989
H	-0.135522	2.555353	0.212352
H	-3.349941	-1.367326	-1.036093
H	-4.794351	-1.667144	-0.114734
H	1.690526	0.882019	2.291816
H	-3.888531	-3.940511	0.549148
H	-4.073060	-3.762269	-1.190254
H	-2.479488	-3.655656	-0.469669
H	3.601364	-0.979183	-1.841910
H	4.110279	0.503301	2.140877
H	-2.621986	0.930183	-2.095883
H	-4.721408	2.958639	0.845518

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	1.730255
Cl2	C21	1.723552
O3	C9	1.423908
O3	C8	1.395492
O4	C10	1.409936
O4	C8	1.389680
N5	C12	1.433434
N5	C20	1.341207
N5	N6	1.335990
N6	C22	1.310347
N7	C22	1.351075
N7	C20	1.307324
C8	C12	1.534882
C8	C13	1.529228
C9	C10	1.529872
C9	C11	1.519418
C9	H23	1.094440
C10	H25	1.096908
C10	H24	1.090164
C11	C14	1.525119
C11	H27	1.096203
C11	H26	1.094096
C12	H28	1.089651
C12	H29	1.089529
C13	C15	1.393909
C13	C16	1.391473
C14	C17	1.523293
C14	H31	1.092320
C14	H30	1.091424
C15	C18	1.386873
C16	C19	1.383865
C16	H32	1.081228
C17	H33	1.091924
C17	H35	1.090958
C17	H34	1.089952
C18	C21	1.383565
C18	H36	1.080591
C19	C21	1.383582
C19	H37	1.080676
C20	H38	1.078852
C22	H39	1.078795

Total SCF energy

	Value	Units
Total Energy	-1817.01760776	Eh
Nuclear Repulsion	2189.03048561	Eh
Electronic Energy	-4006.04809337	Eh
One Electron Energy	-6843.26417051	Eh
Two Electron Energy	2837.21607714	Eh
Potential Energy	-3628.93423880	Eh
Kinetic Energy	1811.91663103	Eh
Virial Ratio	2.00281524
Dispersion correction	-0.023207119	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.86724	34.56720	0.69997
y	-9.58455	8.90308	-0.68146
z	10.24710	-9.67146	0.57564
μ [Debye]			2.88212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01760776	Eh
Final Single Point Energy	-1817.04081488
Nuclear Repulsion	2189.03048561	Eh
Dispersion correction	-0.023207119	Eh

Report data

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