propiconazole_RR_CONF13_gas

Title:	propiconazole_RR_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434921
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_CONF13_gas
Cl	-0.530659	-0.768608	2.550014
Cl	2.201093	-4.099245	-0.579172
O	-1.776640	1.187867	0.746105
O	-0.769464	1.822525	-1.125602
N	1.693754	2.246409	0.394037
N	2.678557	1.507035	0.913076
N	3.397017	2.599712	-0.908018
C	-0.532780	1.246570	0.126630
C	-2.769033	1.003879	-0.252900
C	-2.017437	1.324731	-1.559763
C	-3.356732	-0.398184	-0.216857
C	0.362533	2.192503	0.932356
C	0.118668	-0.127125	-0.027166
C	-4.501682	-0.602435	-1.207681
C	0.169772	-1.067768	0.998942
C	0.761592	-0.448942	-1.218196
C	-5.744646	0.226317	-0.907020
C	0.802519	-2.290171	0.833327
C	1.404653	-1.659232	-1.406401
C	2.138490	2.886755	-0.698413
C	1.414034	-2.578898	-0.373166
C	3.678576	1.750177	0.103136
H	-3.551750	1.743101	-0.058767
H	-1.891628	0.425895	-2.176374
H	-2.503809	2.090164	-2.164611
H	-3.709764	-0.607111	0.796437
H	-2.562436	-1.121853	-0.422712
H	0.434399	1.854312	1.963702
H	-0.080852	3.189416	0.925521
H	-4.770699	-1.660731	-1.200878
H	-4.160735	-0.397522	-2.227846
H	0.769657	0.271491	-2.024206
H	-6.557029	-0.026487	-1.588071
H	-6.100032	0.047163	0.108875
H	-5.567170	1.297842	-1.006897
H	0.823851	-3.003173	1.644951
H	1.897113	-1.878046	-2.343049
H	1.518715	3.539333	-1.293031
H	4.649759	1.304489	0.249521

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	1.727983
Cl2	C21	1.724342
O3	C8	1.390821
O3	C9	1.420108
O4	C10	1.411995
O4	C8	1.398509
N5	N6	1.336380
N5	C12	1.436956
N5	C20	1.342118
N6	C22	1.309641
N7	C22	1.350340
N7	C20	1.307753
C8	C12	1.531525
C8	C13	1.528095
C9	H23	1.093976
C9	C10	1.541341
C9	C11	1.520681
C10	H24	1.097243
C10	H25	1.090086
C11	H27	1.094065
C11	H26	1.093182
C11	C14	1.527862
C12	H29	1.091088
C12	H28	1.087756
C13	C15	1.392953
C13	C16	1.391212
C14	C17	1.523872
C14	H31	1.094975
C14	H30	1.091974
C15	C18	1.386386
C16	H32	1.081083
C16	C19	1.383384
C17	H35	1.090706
C17	H33	1.089819
C17	H34	1.091072
C18	C21	1.383090
C18	H36	1.080537
C19	C21	1.383274
C19	H37	1.080604
C20	H38	1.078680
C22	H39	1.078547

Total SCF energy

	Value	Units
Total Energy	-1817.01610155	Eh
Nuclear Repulsion	2210.20783113	Eh
Electronic Energy	-4027.22393267	Eh
One Electron Energy	-6885.75101723	Eh
Two Electron Energy	2858.52708456	Eh
Potential Energy	-3628.93481386	Eh
Kinetic Energy	1811.91871231	Eh
Virial Ratio	2.00281325
Dispersion correction	-0.023449629	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.61187	29.81596	-1.79591
y	13.66411	-13.51230	0.15181
z	-12.79561	12.22116	-0.57445
μ [Debye]			4.80820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01610155	Eh
Final Single Point Energy	-1817.03955118
Nuclear Repulsion	2210.20783113	Eh
Dispersion correction	-0.023449629	Eh

Report data

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