propiconazole_RS_CONF182_gas

Title:	propiconazole_RS_CONF182_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434691
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RS_CONF182_gas
Cl	1.620614	2.155223	1.371834
Cl	5.702054	-0.805476	-0.341202
O	-0.927996	-1.016046	-0.588127
O	-0.735408	0.373574	1.147352
N	-2.068093	1.476659	-1.170035
N	-2.751526	2.256056	-0.327414
N	-4.144514	1.253997	-1.772940
C	-0.271815	0.136813	-0.137389
C	-1.529107	-1.684945	0.519691
C	-0.984205	-0.893109	1.708890
C	-3.044070	-1.659503	0.403660
C	-0.648466	1.305183	-1.056968
C	1.243463	-0.078042	-0.164230
C	-3.725698	-2.576280	1.412898
C	2.143967	0.770227	0.479990
C	1.776844	-1.147467	-0.877151
C	-5.242620	-2.532064	1.300173
C	3.512852	0.550084	0.429959
C	3.138498	-1.386180	-0.943613
C	-2.916928	0.881236	-2.021890
C	4.001293	-0.531128	-0.281324
C	-3.988783	2.092736	-0.725042
H	-1.174133	-2.721365	0.533826
H	-1.699543	-0.776619	2.522873
H	-0.067150	-1.340565	2.111944
H	-3.327446	-1.964313	-0.607484
H	-3.403942	-0.633539	0.529987
H	-0.236308	1.114438	-2.048672
H	-0.218305	2.234019	-0.688457
H	-3.434408	-2.301117	2.431569
H	-3.376894	-3.603717	1.268605
H	1.105254	-1.818211	-1.393591
H	-5.715341	-3.197561	2.022239
H	-5.621990	-1.525260	1.478725
H	-5.574206	-2.832888	0.305588
H	4.187426	1.220131	0.943528
H	3.520750	-2.228507	-1.502526
H	-2.596536	0.199155	-2.793809
H	-4.810179	2.605294	-0.249368

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	1.728438
Cl2	C21	1.723787
O3	C8	1.401008
O3	C9	1.426892
O4	C8	1.386194
O4	C10	1.407732
N5	C20	1.341904
N5	N6	1.335871
N5	C12	1.434409
N6	C22	1.309804
N7	C22	1.351231
N7	C20	1.306864
C8	C13	1.530670
C8	C12	1.533812
C9	H23	1.095615
C9	C11	1.519613
C9	C10	1.529090
C10	H25	1.097114
C10	H24	1.089884
C11	H26	1.093446
C11	C14	1.524355
C11	H27	1.094563
C12	H28	1.090750
C12	H29	1.087922
C13	C15	1.394807
C13	C16	1.391554
C14	H31	1.094583
C14	H30	1.094648
C14	C17	1.521747
C15	C18	1.387376
C16	C19	1.384017
C16	H32	1.080574
C17	H34	1.090622
C17	H33	1.089831
C17	H35	1.090708
C18	H36	1.080632
C18	C21	1.383299
C19	H37	1.080747
C19	C21	1.383530
C20	H38	1.078770
C22	H39	1.078737

Total SCF energy

	Value	Units
Total Energy	-1817.01784298	Eh
Nuclear Repulsion	2159.70009222	Eh
Electronic Energy	-3976.71793520	Eh
One Electron Energy	-6784.63842074	Eh
Two Electron Energy	2807.92048554	Eh
Potential Energy	-3628.93431815	Eh
Kinetic Energy	1811.91647517	Eh
Virial Ratio	2.00281545
Dispersion correction	-0.022145242	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.19368	40.74768	0.55399
y	-18.61282	17.39204	-1.22078
z	2.97069	-2.91661	0.05408
μ [Debye]			3.41031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01784298	Eh
Final Single Point Energy	-1817.03998822
Nuclear Repulsion	2159.70009222	Eh
Dispersion correction	-0.022145242	Eh

Report data

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