propiconazole_RS_CONF14_gas

Title:	propiconazole_RS_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207072
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_CONF14_gas
Cl	0.800977	-1.480439	-2.234653
Cl	4.943065	0.825251	0.191636
O	-1.354215	-1.543151	-0.237833
O	-1.577362	0.092574	1.252144
N	-1.314203	2.045866	-0.894584
N	-0.334190	2.592572	-1.620369
N	-1.121890	4.070547	-0.129138
C	-1.008657	-0.216917	0.014224
C	-1.609177	-2.207471	0.991074
C	-1.481611	-1.082396	2.029200
C	-2.979916	-2.860485	0.942466
C	-1.671286	0.662896	-1.050127
C	0.503183	-0.004672	0.047032
C	-3.246969	-3.769003	2.136439
C	1.369398	-0.524339	-0.911907
C	1.057728	0.805088	1.033217
C	-4.621942	-4.418397	2.077370
C	2.733198	-0.277383	-0.869496
C	2.413849	1.071011	1.094482
C	-1.768651	2.941036	-0.003514
C	3.247069	0.517354	0.139006
C	-0.255787	3.804840	-1.130900
H	-0.841986	-2.973687	1.153972
H	-2.288089	-1.075849	2.763444
H	-0.526699	-1.130642	2.564179
H	-3.057212	-3.443257	0.020340
H	-3.748283	-2.081813	0.883247
H	-2.753986	0.549664	-0.974018
H	-1.362338	0.348405	-2.044483
H	-3.158116	-3.204004	3.069849
H	-2.477731	-4.545889	2.182662
H	0.409819	1.252263	1.774191
H	-4.792078	-5.068906	2.934947
H	-5.414503	-3.668715	2.070055
H	-4.734981	-5.023453	1.176787
H	3.383200	-0.695883	-1.624418
H	2.813195	1.706301	1.872101
H	-2.557693	2.725033	0.699743
H	0.449970	4.526385	-1.511116

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	1.728261
Cl2	C21	1.724521
O3	C9	1.420049
O3	C8	1.393499
O4	C10	1.411927
O4	C8	1.397017
N5	C12	1.436770
N5	C20	1.342333
N5	N6	1.336442
N6	C22	1.309702
N7	C22	1.350652
N7	C20	1.307622
C8	C12	1.531663
C8	C13	1.527018
C9	C10	1.536155
C9	C11	1.519117
C9	H23	1.096451
C10	H25	1.095622
C10	H24	1.090671
C11	C14	1.523907
C11	H27	1.095548
C11	H26	1.093579
C12	H28	1.091262
C12	H29	1.087703
C13	C15	1.392820
C13	C16	1.391328
C14	C17	1.521760
C14	H30	1.094702
C14	H31	1.094265
C15	C18	1.386628
C16	C19	1.383305
C16	H32	1.081108
C17	H34	1.090976
C17	H35	1.090835
C17	H33	1.089746
C18	C21	1.383021
C18	H36	1.080533
C19	C21	1.383375
C19	H37	1.080630
C20	H38	1.078803
C22	H39	1.078557

Total SCF energy

	Value	Units
Total Energy	-1817.01787692	Eh
Nuclear Repulsion	2171.62504807	Eh
Electronic Energy	-3988.64292499	Eh
One Electron Energy	-6808.58321672	Eh
Two Electron Energy	2819.94029174	Eh
Potential Energy	-3628.93317362	Eh
Kinetic Energy	1811.91529671	Eh
Virial Ratio	2.00281613
Dispersion correction	-0.021872363	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.49622	35.57813	-0.91810
y	-19.03693	17.63902	-1.39791
z	18.60733	-17.58546	1.02187
μ [Debye]			4.98172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01787692	Eh
Final Single Point Energy	-1817.03974928
Nuclear Repulsion	2171.62504807	Eh
Dispersion correction	-0.021872363	Eh

Report data

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