propiconazole_RR_CONF15_gas

Title:	propiconazole_RR_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207423
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_CONF15_gas
Cl	-0.080768	-0.368651	1.772806
Cl	1.841232	-4.358217	-1.154646
O	-1.281614	1.560927	-0.064737
O	-0.797113	1.612308	-2.232413
N	1.499203	2.197559	0.534317
N	2.571603	1.422432	0.724220
N	1.940474	2.376377	2.653013
C	-0.259043	1.314229	-0.976611
C	-2.532024	1.351799	-0.710999
C	-2.138840	1.181392	-2.186885
C	-3.284726	0.163085	-0.144557
C	0.879941	2.314923	-0.753488
C	0.237576	-0.133592	-0.944902
C	-3.742738	0.351808	1.295406
C	0.349627	-0.924204	0.197335
C	0.663414	-0.695486	-2.147163
C	-4.432366	-0.886279	1.848097
C	0.838537	-2.222444	0.132816
C	1.157222	-1.983229	-2.234735
C	1.132086	2.753527	1.698605
C	1.238145	-2.744530	-1.082068
C	2.797900	1.557805	2.007087
H	-3.125917	2.261600	-0.567216
H	-2.232033	0.134746	-2.503357
H	-2.727576	1.799993	-2.864071
H	-2.659492	-0.731856	-0.227927
H	-4.158817	-0.017019	-0.781641
H	0.475360	3.322129	-0.864376
H	1.650109	2.169954	-1.509732
H	-4.422320	1.207949	1.349540
H	-2.884104	0.600332	1.920998
H	0.602669	-0.105133	-3.051021
H	-5.308456	-1.156470	1.255846
H	-3.757286	-1.743310	1.847604
H	-4.764416	-0.731835	2.874483
H	0.911562	-2.814418	1.033805
H	1.476058	-2.386250	-3.185353
H	0.283601	3.412530	1.794758
H	3.618198	1.055371	2.494765

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	1.725105
Cl2	C21	1.724229
O3	C9	1.422995
O3	C8	1.392130
O4	C10	1.409962
O4	C8	1.398359
N5	C12	1.433772
N5	C20	1.341433
N5	N6	1.336760
N6	C22	1.309688
N7	C22	1.349985
N7	C20	1.306380
C8	C12	1.532468
C8	C13	1.530954
C9	C10	1.536838
C9	C11	1.516726
C9	H23	1.095956
C10	H24	1.097409
C10	H25	1.089889
C11	C14	1.522788
C11	H27	1.096517
C11	H26	1.094892
C12	H28	1.091076
C12	H29	1.089073
C13	C16	1.393734
C13	C15	1.393674
C14	C17	1.521155
C14	H30	1.094413
C14	H31	1.091046
C15	C18	1.388749
C16	C19	1.381954
C16	H32	1.081280
C17	H33	1.091466
C17	H34	1.090979
C17	H35	1.089761
C18	C21	1.381377
C18	H36	1.080531
C19	C21	1.383752
C19	H37	1.080628
C20	H38	1.078637
C22	H39	1.078498

Total SCF energy

	Value	Units
Total Energy	-1817.01557316	Eh
Nuclear Repulsion	2244.16697392	Eh
Electronic Energy	-4061.18254708	Eh
One Electron Energy	-6953.93341345	Eh
Two Electron Energy	2892.75086637	Eh
Potential Energy	-3628.94402204	Eh
Kinetic Energy	1811.92844888	Eh
Virial Ratio	2.00280757
Dispersion correction	-0.023826894	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.74759	26.34623	-1.40136
y	12.69153	-12.36872	0.32281
z	-1.41005	0.08590	-1.32415
μ [Debye]			4.96882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01557316	Eh
Final Single Point Energy	-1817.03940005
Nuclear Repulsion	2244.16697392	Eh
Dispersion correction	-0.023826894	Eh

Report data

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