propiconazole_RR_CONF146_gas

Title:	propiconazole_RR_CONF146_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434913
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_RR_CONF146_gas
Cl	2.566933	-0.528212	-1.704487
Cl	1.227571	-5.517472	-0.413871
O	-1.198062	0.567628	0.523124
O	0.092943	1.040479	-1.254190
N	0.830348	2.492342	1.038766
N	0.043856	2.974236	2.006833
N	0.658988	4.616033	0.607027
C	0.080788	0.403976	-0.009888
C	-1.977305	1.382733	-0.341256
C	-1.247101	1.209235	-1.662315
C	-3.421403	0.930663	-0.328696
C	1.102378	1.088234	0.912911
C	0.392325	-1.083843	-0.135135
C	-4.064743	0.924633	1.057001
C	1.472544	-1.575092	-0.866964
C	-0.410409	-2.015190	0.516656
C	-3.993893	2.260515	1.784759
C	1.732898	-2.934425	-0.957480
C	-0.168403	-3.375666	0.444597
C	1.180740	3.485462	0.207247
C	0.906379	-3.827867	-0.300074
C	-0.027886	4.248863	1.710081
H	-1.910941	2.428014	-0.013444
H	-1.610481	0.331654	-2.213052
H	-1.307225	2.081486	-2.312561
H	-3.492646	-0.068560	-0.769412
H	-3.982402	1.602255	-0.987210
H	2.113847	0.954455	0.531464
H	1.052340	0.640653	1.904184
H	-3.596799	0.152283	1.671124
H	-5.109459	0.625721	0.942161
H	-1.253051	-1.666279	1.095549
H	-2.969405	2.524628	2.048929
H	-4.405149	3.070187	1.178425
H	-4.566181	2.225734	2.711845
H	2.573186	-3.287756	-1.537803
H	-0.811635	-4.074199	0.960605
H	1.809685	3.335212	-0.656147
H	-0.589029	4.942235	2.316862

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	1.730633
Cl2	C21	1.723624
O3	C9	1.420834
O3	C8	1.395113
O4	C8	1.397702
O4	C10	1.410944
N5	C12	1.435743
N5	N6	1.337141
N5	C20	1.341822
N6	C22	1.310680
N7	C22	1.350310
N7	C20	1.307761
C8	C13	1.525237
C8	C12	1.537340
C9	C10	1.519374
C9	H23	1.097487
C9	C11	1.513256
C10	H25	1.089613
C10	H24	1.097955
C11	H26	1.094419
C11	C14	1.527769
C11	H27	1.095170
C12	H29	1.088786
C12	H28	1.089251
C13	C16	1.391625
C13	C15	1.394192
C14	H31	1.092688
C14	H30	1.092082
C14	C17	1.522903
C15	C18	1.386998
C16	C19	1.383710
C16	H32	1.080232
C17	H34	1.091944
C17	H33	1.090466
C17	H35	1.090051
C18	H36	1.080602
C18	C21	1.383313
C19	C21	1.383538
C19	H37	1.080722
C20	H38	1.078701
C22	H39	1.078809

Total SCF energy

	Value	Units
Total Energy	-1817.01926366	Eh
Nuclear Repulsion	2176.14949146	Eh
Electronic Energy	-3993.16875513	Eh
One Electron Energy	-6817.44433996	Eh
Two Electron Energy	2824.27558483	Eh
Potential Energy	-3628.93628236	Eh
Kinetic Energy	1811.91701870	Eh
Virial Ratio	2.00281594
Dispersion correction	-0.022641261	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.75749	31.10484	-0.65266
y	23.73218	-24.46151	-0.72933
z	9.46691	-9.81166	-0.34475
μ [Debye]			2.63752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01926366	Eh
Final Single Point Energy	-1817.04190492
Nuclear Repulsion	2176.14949146	Eh
Dispersion correction	-0.022641261	Eh

Report data

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