propiconazole_RS_CONF204_gas

Title:	propiconazole_RS_CONF204_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434686
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_RS_CONF204_gas
Cl	0.609748	-0.783638	-2.237525
Cl	5.558304	-0.850023	-0.276481
O	-1.126821	-0.492295	0.167740
O	-0.475268	0.883383	1.820565
N	-2.047377	2.083604	-0.268593
N	-2.506122	2.927144	0.661852
N	-4.211448	1.960893	-0.430464
C	-0.272383	0.563697	0.474227
C	-1.535459	-1.116077	1.374698
C	-1.478465	0.047965	2.353961
C	-2.909869	-1.737590	1.242943
C	-0.651003	1.776993	-0.392662
C	1.191261	0.191038	0.257112
C	-3.000004	-2.975639	0.353703
C	1.658652	-0.409601	-0.911120
C	2.129498	0.468403	1.246758
C	-2.890384	-2.706887	-1.141413
C	2.996482	-0.733180	-1.080325
C	3.469999	0.157878	1.100471
C	-3.079597	1.508758	-0.904310
C	3.895329	-0.447983	-0.068206
C	-3.805065	2.825297	0.525215
H	-0.803991	-1.888104	1.656548
H	-2.435509	0.579821	2.406617
H	-1.195680	-0.259981	3.362023
H	-3.617924	-0.973336	0.905664
H	-3.221650	-2.015409	2.255316
H	-0.424031	1.585148	-1.440370
H	-0.076163	2.644965	-0.074376
H	-3.959317	-3.459299	0.553133
H	-2.235905	-3.697497	0.658115
H	1.800842	0.938714	2.161904
H	-3.627919	-1.967283	-1.458497
H	-1.906637	-2.338765	-1.424817
H	-3.078608	-3.618403	-1.709054
H	3.329367	-1.203653	-1.994404
H	4.173310	0.383996	1.889245
H	-2.954676	0.781904	-1.691663
H	-4.486673	3.401776	1.130920

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	1.731893
Cl2	C21	1.723514
O3	C8	1.392522
O3	C9	1.418745
O4	C10	1.410262
O4	C8	1.398566
N5	C20	1.341664
N5	N6	1.337062
N5	C12	1.435014
N6	C22	1.310075
N7	C22	1.351171
N7	C20	1.307686
C8	C12	1.538485
C8	C13	1.525866
C9	C10	1.522235
C9	C11	1.514147
C9	H23	1.100232
C10	H25	1.091324
C10	H24	1.096165
C11	C14	1.526970
C11	H27	1.095121
C11	H26	1.095072
C12	H29	1.088633
C12	H28	1.089042
C13	C16	1.391625
C13	C15	1.394270
C14	H30	1.092694
C14	H31	1.094346
C14	C17	1.523029
C15	C18	1.386767
C16	C19	1.383752
C16	H32	1.080139
C17	H34	1.087929
C17	H33	1.091565
C17	H35	1.090186
C18	H36	1.080601
C18	C21	1.383347
C19	H37	1.080713
C19	C21	1.383394
C20	H38	1.078817
C22	H39	1.078794

Total SCF energy

	Value	Units
Total Energy	-1817.01840835	Eh
Nuclear Repulsion	2194.57511938	Eh
Electronic Energy	-4011.59352772	Eh
One Electron Energy	-6854.27710929	Eh
Two Electron Energy	2842.68358157	Eh
Potential Energy	-3628.93634293	Eh
Kinetic Energy	1811.91793459	Eh
Virial Ratio	2.00281496
Dispersion correction	-0.023432527	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.30770	31.85861	0.55091
y	-8.32681	7.58996	-0.73685
z	10.04341	-9.52329	0.52011
μ [Debye]			2.68634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01840835	Eh
Final Single Point Energy	-1817.04184087
Nuclear Repulsion	2194.57511938	Eh
Dispersion correction	-0.023432527	Eh

Report data

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