propiconazole_RR_CONF199_gas

Title:	propiconazole_RR_CONF199_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207397
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_RR_CONF199_gas
Cl	0.488169	-1.184936	2.374293
Cl	1.230503	-5.419061	-0.771246
O	-0.703789	0.824110	0.613949
O	-0.009427	1.067586	-1.503772
N	1.419117	2.637606	0.404867
N	1.625673	3.538140	-0.560526
N	0.743763	4.521491	1.252810
C	0.343214	0.538610	-0.265634
C	-1.756069	1.494860	-0.070689
C	-1.410488	1.215690	-1.528907
C	-3.087871	0.959688	0.424874
C	1.634457	1.235354	0.191106
C	0.563112	-0.968923	-0.352260
C	-4.302963	1.782032	0.004775
C	0.629754	-1.801191	0.763982
C	0.737821	-1.560891	-1.598997
C	-4.622824	1.764709	-1.484000
C	0.833243	-3.167431	0.641565
C	0.943315	-2.921488	-1.747092
C	0.884318	3.240975	1.477893
C	0.983249	-3.720000	-0.618018
C	1.211971	4.650939	-0.007896
H	-1.689837	2.572150	0.137145
H	-1.905790	0.304291	-1.889621
H	-1.652873	2.036392	-2.202305
H	-3.046928	0.938013	1.516385
H	-3.203500	-0.080239	0.101957
H	2.407792	1.116910	-0.566468
H	1.994678	0.785637	1.115993
H	-4.176354	2.815206	0.340638
H	-5.167340	1.399048	0.551480
H	0.709452	-0.938649	-2.482354
H	-3.869568	2.280085	-2.079804
H	-4.705612	0.745039	-1.862727
H	-5.571847	2.262669	-1.681051
H	0.873861	-3.790604	1.523438
H	1.070644	-3.352755	-2.729772
H	0.624194	2.712434	2.381503
H	1.255204	5.594319	-0.528885

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	1.730005
Cl2	C21	1.723781
O3	C9	1.423351
O3	C8	1.396922
O4	C10	1.409091
O4	C8	1.391818
N5	C12	1.434704
N5	C20	1.342181
N5	N6	1.336267
N6	C22	1.309531
N7	C22	1.351057
N7	C20	1.307723
C8	C12	1.536676
C8	C13	1.525947
C9	C10	1.524389
C9	C11	1.518449
C9	H23	1.099152
C10	H24	1.098220
C10	H25	1.088929
C11	C14	1.526166
C11	H27	1.095031
C11	H26	1.092494
C12	H29	1.089688
C12	H28	1.089034
C13	C15	1.393954
C13	C16	1.391151
C14	C17	1.522847
C14	H30	1.093747
C14	H31	1.092113
C15	C18	1.386725
C16	C19	1.383974
C16	H32	1.080884
C17	H34	1.090878
C17	H33	1.089949
C17	H35	1.089696
C18	C21	1.383613
C18	H36	1.080599
C19	C21	1.383483
C19	H37	1.080678
C20	H38	1.078671
C22	H39	1.078547

Total SCF energy

	Value	Units
Total Energy	-1817.01696849	Eh
Nuclear Repulsion	2165.34955871	Eh
Electronic Energy	-3982.36652721	Eh
One Electron Energy	-6795.76229210	Eh
Two Electron Energy	2813.39576489	Eh
Potential Energy	-3628.94046349	Eh
Kinetic Energy	1811.92349499	Eh
Virial Ratio	2.00281109
Dispersion correction	-0.021939799	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.71102	25.92235	-0.78867
y	25.41294	-26.18465	-0.77171
z	-9.97590	9.52464	-0.45126
μ [Debye]			3.03017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01696849	Eh
Final Single Point Energy	-1817.03890829
Nuclear Repulsion	2165.34955871	Eh
Dispersion correction	-0.021939799	Eh

Report data

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