propiconazole_RS_CONF286_gas

Title:	propiconazole_RS_CONF286_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207032
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_CONF286_gas
Cl	0.988016	-0.486895	-2.298874
Cl	5.758871	-0.435932	0.066664
O	-0.936769	-0.628071	-0.062373
O	-0.562504	0.545716	1.810911
N	-2.030462	1.880438	-0.368478
N	-2.780049	2.331252	0.641139
N	-4.075170	1.719904	-1.086364
C	-0.213170	0.436221	0.458927
C	-1.203541	-1.518743	1.008325
C	-1.377985	-0.550202	2.172085
C	-2.381360	-2.417883	0.685615
C	-0.607945	1.734429	-0.261925
C	1.292503	0.207989	0.332742
C	-3.660411	-1.716768	0.243437
C	1.898349	-0.206666	-0.852949
C	2.123455	0.432555	1.425764
C	-4.796571	-2.704421	0.019071
C	3.267502	-0.407352	-0.940865
C	3.493132	0.243248	1.362115
C	-2.820151	1.510300	-1.386447
C	4.057152	-0.182856	0.172907
C	-3.996328	2.219424	0.165532
H	-0.319964	-2.148519	1.189869
H	-2.412979	-0.218047	2.294266
H	-1.032869	-0.972555	3.117990
H	-2.576940	-3.024520	1.576749
H	-2.073448	-3.126138	-0.088703
H	-0.188974	1.756838	-1.266885
H	-0.201787	2.581869	0.288923
H	-3.478892	-1.160887	-0.676042
H	-3.971223	-0.975971	0.983812
H	1.684233	0.761840	2.356346
H	-5.042233	-3.249107	0.932497
H	-5.699212	-2.193055	-0.313701
H	-4.537469	-3.441789	-0.742692
H	3.708913	-0.736708	-1.870642
H	4.112002	0.423214	2.229663
H	-2.435500	1.101987	-2.308400
H	-4.859826	2.518740	0.738807

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	1.731454
Cl2	C21	1.723712
O3	C9	1.418047
O3	C8	1.388548
O4	C10	1.412973
O4	C8	1.400673
N5	C12	1.433955
N5	C20	1.340474
N5	N6	1.335829
N6	C22	1.310741
N7	C22	1.350178
N7	C20	1.307309
C8	C12	1.536496
C8	C13	1.528092
C9	C10	1.524087
C9	C11	1.516526
C9	H23	1.100129
C10	H24	1.093832
C10	H25	1.091890
C11	C14	1.524157
C11	H26	1.095618
C11	H27	1.093619
C12	H29	1.089290
C12	H28	1.089029
C13	C15	1.394579
C13	C16	1.391261
C14	C17	1.522057
C14	H31	1.092492
C14	H30	1.089676
C15	C18	1.386573
C16	C19	1.384162
C16	H32	1.080429
C17	H33	1.091503
C17	H35	1.091388
C17	H34	1.089492
C18	C21	1.383631
C18	H36	1.080650
C19	C21	1.383437
C19	H37	1.080753
C20	H38	1.079200
C22	H39	1.078825

Total SCF energy

	Value	Units
Total Energy	-1817.01762664	Eh
Nuclear Repulsion	2181.87567588	Eh
Electronic Energy	-3998.89330251	Eh
One Electron Energy	-6829.01091052	Eh
Two Electron Energy	2830.11760801	Eh
Potential Energy	-3628.93890732	Eh
Kinetic Energy	1811.92128068	Eh
Virial Ratio	2.00281268
Dispersion correction	-0.022961771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.71888	37.36405	0.64518
y	-10.15329	9.48333	-0.66997
z	10.88877	-10.37241	0.51636
μ [Debye]			2.70404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01762664	Eh
Final Single Point Energy	-1817.04058841
Nuclear Repulsion	2181.87567588	Eh
Dispersion correction	-0.022961771	Eh

Report data

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