propiconazole_RR_CONF12_gas

Title:	propiconazole_RR_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207443
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_CONF12_gas
Cl	-0.853451	-0.876027	2.182973
Cl	2.156753	-4.110379	-0.787573
O	-1.876637	1.176630	0.278394
O	-0.539878	1.939212	-1.331854
N	1.618988	2.171427	0.627026
N	2.474808	1.358224	1.253456
N	3.538975	2.556788	-0.314516
C	-0.539032	1.260499	-0.109524
C	-2.706721	1.251296	-0.873970
C	-1.707414	1.528186	-2.005308
C	-3.526376	-0.005979	-1.110417
C	0.211106	2.124564	0.909405
C	0.110070	-0.115209	-0.258875
C	-4.736625	-0.184545	-0.198762
C	0.013522	-1.114039	0.707015
C	0.896658	-0.385428	-1.373961
C	-4.417237	-0.435605	1.267917
C	0.634641	-2.343178	0.548785
C	1.531190	-1.601665	-1.553549
C	2.270173	2.873976	-0.312726
C	1.386303	-2.580944	-0.587606
C	3.611235	1.623637	0.658817
H	-3.381916	2.104703	-0.737425
H	-1.527835	0.625449	-2.603569
H	-2.025280	2.327031	-2.675230
H	-2.866848	-0.877981	-1.051916
H	-3.883846	0.034121	-2.145661
H	0.085512	1.723717	1.912226
H	-0.204749	3.133145	0.887066
H	-5.325291	-1.021902	-0.581811
H	-5.382268	0.695042	-0.290013
H	1.028810	0.379677	-2.125926
H	-5.332466	-0.621692	1.831039
H	-3.771968	-1.306401	1.387972
H	-3.908612	0.407809	1.731592
H	0.539292	-3.101011	1.313087
H	2.135317	-1.779138	-2.431742
H	1.784601	3.592395	-0.954346
H	4.528441	1.131765	0.941790

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	1.728220
Cl2	C21	1.724167
O3	C9	1.422166
O3	C8	1.395242
O4	C10	1.409121
O4	C8	1.398121
N5	C12	1.436686
N5	C20	1.341921
N5	N6	1.336466
N6	C22	1.309773
N7	C22	1.350322
N7	C20	1.307849
C8	C12	1.532166
C8	C13	1.528467
C9	C10	1.534669
C9	C11	1.519369
C9	H23	1.096739
C10	H24	1.097770
C10	H25	1.089948
C11	C14	1.525681
C11	H27	1.095958
C11	H26	1.094891
C12	H29	1.091178
C12	H28	1.087245
C13	C15	1.392812
C13	C16	1.391099
C14	C17	1.521902
C14	H31	1.094922
C14	H30	1.092896
C15	C18	1.386221
C16	C19	1.383516
C16	H32	1.080880
C17	H33	1.090586
C17	H34	1.090445
C17	H35	1.088596
C18	C21	1.383081
C18	H36	1.080537
C19	C21	1.383122
C19	H37	1.080597
C20	H38	1.078695
C22	H39	1.078554

Total SCF energy

	Value	Units
Total Energy	-1817.01629473	Eh
Nuclear Repulsion	2227.66400498	Eh
Electronic Energy	-4044.68029971	Eh
One Electron Energy	-6920.77057846	Eh
Two Electron Energy	2876.09027876	Eh
Potential Energy	-3628.93271566	Eh
Kinetic Energy	1811.91642093	Eh
Virial Ratio	2.00281463
Dispersion correction	-0.023993423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.66920	26.05477	-1.61443
y	14.20236	-13.85218	0.35019
z	-7.02403	6.20261	-0.82142
μ [Debye]			4.68941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01629473	Eh
Final Single Point Energy	-1817.04028815
Nuclear Repulsion	2227.66400498	Eh
Dispersion correction	-0.023993423	Eh

Report data

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