propiconazole_RS_CONF41_gas

Title:	propiconazole_RS_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207015
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_CONF41_gas
Cl	0.699484	-0.749284	-2.172440
Cl	5.590124	-0.786601	-0.070061
O	-1.111038	-0.490030	0.176081
O	-0.520873	0.874265	1.861814
N	-2.033279	2.050921	-0.334870
N	-2.600210	2.835730	0.587054
N	-4.168716	1.876842	-0.699847
C	-0.272946	0.567152	0.520317
C	-1.582866	-1.112303	1.360825
C	-1.550816	0.044523	2.350029
C	-2.962511	-1.706358	1.167377
C	-0.623034	1.788010	-0.350222
C	1.199074	0.205202	0.347347
C	-3.041629	-2.942644	0.275331
C	1.706149	-0.379167	-0.812583
C	2.105009	0.480261	1.367203
C	-2.836918	-2.681031	-1.211040
C	3.051362	-0.688185	-0.946074
C	3.452278	0.183895	1.256836
C	-2.984885	1.478088	-1.086820
C	3.917509	-0.405023	0.094735
C	-3.878017	2.704079	0.327955
H	-0.878386	-1.899075	1.668840
H	-2.503767	0.585307	2.370944
H	-1.308781	-0.274206	3.365374
H	-3.638658	-0.927700	0.798784
H	-3.324823	-1.976920	2.165082
H	-0.309160	1.628906	-1.380872
H	-0.099972	2.663873	0.030259
H	-4.027056	-3.392549	0.419308
H	-2.321492	-3.689328	0.624066
H	1.745041	0.936841	2.277469
H	-1.825460	-2.350860	-1.438149
H	-3.026904	-3.585981	-1.788586
H	-3.526308	-1.914314	-1.569187
H	3.415345	-1.145644	-1.854844
H	4.130259	0.408347	2.067969
H	-2.765114	0.792117	-1.889974
H	-4.629806	3.232722	0.892938

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	1.731927
Cl2	C21	1.723485
O3	C9	1.418966
O3	C8	1.392311
O4	C10	1.409826
O4	C8	1.398356
N5	C12	1.434625
N5	C20	1.341313
N5	N6	1.336892
N6	C22	1.310441
N7	C22	1.351001
N7	C20	1.307749
C8	C12	1.539771
C8	C13	1.525703
C9	C10	1.522432
C9	C11	1.514511
C9	H23	1.100080
C10	H24	1.095902
C10	H25	1.091373
C11	C14	1.526568
C11	H27	1.095394
C11	H26	1.095146
C12	H28	1.089069
C12	H29	1.088805
C13	C15	1.394292
C13	C16	1.391575
C14	C17	1.523039
C14	H31	1.094418
C14	H30	1.092799
C15	C18	1.386690
C16	C19	1.383889
C16	H32	1.080105
C17	H35	1.091505
C17	H34	1.090224
C17	H33	1.087952
C18	C21	1.383356
C18	H36	1.080562
C19	C21	1.383381
C19	H37	1.080728
C20	H38	1.078847
C22	H39	1.078822

Total SCF energy

	Value	Units
Total Energy	-1817.01825376	Eh
Nuclear Repulsion	2196.09781486	Eh
Electronic Energy	-4013.11606862	Eh
One Electron Energy	-6857.34131437	Eh
Two Electron Energy	2844.22524575	Eh
Potential Energy	-3628.93507708	Eh
Kinetic Energy	1811.91682332	Eh
Virial Ratio	2.00281549
Dispersion correction	-0.023512171	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.74665	32.28981	0.54316
y	-8.35708	7.67591	-0.68117
z	9.00456	-8.43275	0.57181
μ [Debye]			2.64882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01825376	Eh
Final Single Point Energy	-1817.04176593
Nuclear Repulsion	2196.09781486	Eh
Dispersion correction	-0.023512171	Eh

Report data

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