propiconazole_RR_CONF41_gas

Title:	propiconazole_RR_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207376
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_CONF41_gas
Cl	1.222762	0.818242	-2.844373
Cl	2.045708	-4.032071	-0.806513
O	-1.649899	1.299220	0.598961
O	-1.214522	1.822374	-1.520252
N	1.292269	1.970594	1.107876
N	0.902529	1.820186	2.376129
N	3.000405	1.071108	2.105995
C	-0.620823	1.378015	-0.341799
C	-2.891844	1.148011	-0.079039
C	-2.491417	1.232335	-1.556311
C	-3.596616	-0.144235	0.285906
C	0.397396	2.444049	0.091110
C	0.050849	0.012709	-0.505543
C	-3.953239	-0.260583	1.761956
C	0.870394	-0.314868	-1.583098
C	-0.091806	-0.942948	0.496567
C	-4.655231	-1.572068	2.082154
C	1.480725	-1.556424	-1.685202
C	0.513971	-2.184155	0.423514
C	2.543334	1.507625	0.962187
C	1.291578	-2.487513	-0.680178
C	1.958046	1.282408	2.937162
H	-3.524573	1.998224	0.202366
H	-2.457279	0.236276	-2.017056
H	-3.152834	1.863228	-2.149566
H	-2.978419	-0.994943	-0.019658
H	-4.512593	-0.204665	-0.313437
H	-0.134622	3.322082	0.456066
H	0.994063	2.737921	-0.771597
H	-4.592643	0.579237	2.049769
H	-3.048192	-0.168752	2.366696
H	-0.686422	-0.702704	1.366277
H	-4.022537	-2.428408	1.842917
H	-4.911936	-1.638882	3.139107
H	-5.579359	-1.679195	1.511820
H	2.102036	-1.787242	-2.538667
H	0.386235	-2.903359	1.219910
H	3.067027	1.514233	0.017944
H	1.981236	1.039890	3.988012

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	1.731738
Cl2	C21	1.723465
O3	C9	1.423016
O3	C8	1.396508
O4	C10	1.407092
O4	C8	1.392367
N5	C12	1.434842
N5	C20	1.341913
N5	N6	1.335285
N6	C22	1.310755
N7	C22	1.349814
N7	C20	1.306812
C8	C12	1.536427
C8	C13	1.530365
C9	C10	1.532901
C9	C11	1.516505
C9	H23	1.096539
C10	H24	1.097991
C10	H25	1.089702
C11	C14	1.522971
C11	H27	1.096302
C11	H26	1.095099
C12	H28	1.089577
C12	H29	1.089328
C13	C15	1.392870
C13	C16	1.392069
C14	C17	1.521615
C14	H30	1.094062
C14	H31	1.092361
C15	C18	1.387224
C16	C19	1.383075
C16	H32	1.080593
C17	H33	1.091263
C17	H35	1.091224
C17	H34	1.089730
C18	C21	1.383032
C18	H36	1.080605
C19	C21	1.383776
C19	H37	1.080656
C20	H38	1.079765
C22	H39	1.078721

Total SCF energy

	Value	Units
Total Energy	-1817.01624298	Eh
Nuclear Repulsion	2215.42976180	Eh
Electronic Energy	-4032.44600478	Eh
One Electron Energy	-6896.10141164	Eh
Two Electron Energy	2863.65540686	Eh
Potential Energy	-3628.94250933	Eh
Kinetic Energy	1811.92626635	Eh
Virial Ratio	2.00280915
Dispersion correction	-0.023416959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.59191	32.16668	-1.42524
y	5.14461	-5.05350	0.09111
z	15.56575	-16.22523	-0.65948
μ [Debye]			3.99841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01624298	Eh
Final Single Point Energy	-1817.03965994
Nuclear Repulsion	2215.4297618	Eh
Dispersion correction	-0.023416959	Eh

Report data

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