propiconazole_RR_CONF159_gas

Title:	propiconazole_RR_CONF159_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434909
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_CONF159_gas
Cl	2.137016	-0.684247	-1.985190
Cl	0.765921	-5.424621	0.014765
O	-0.853271	0.940229	0.979256
O	0.014120	1.161992	-1.071250
N	1.403955	2.645266	0.889612
N	1.939541	3.442267	-0.039026
N	0.820522	4.653782	1.480683
C	0.245996	0.599387	0.175752
C	-1.893061	1.476296	0.166819
C	-1.380894	1.199052	-1.243377
C	-3.227967	0.838183	0.492313
C	1.505033	1.216855	0.796633
C	0.386193	-0.920896	0.103481
C	-4.370710	1.459173	-0.304506
C	1.205892	-1.562314	-0.825426
C	-0.296559	-1.724782	1.011346
C	-5.722218	0.856774	0.049576
C	1.323157	-2.944354	-0.857903
C	-0.192314	-3.104738	1.000532
C	0.733133	3.385523	1.786349
C	0.619525	-3.707653	0.056205
C	1.566200	4.633757	0.354297
H	-1.947567	2.557923	0.346040
H	-1.765544	0.242604	-1.625869
H	-1.622255	1.982574	-1.960203
H	-3.429856	0.951608	1.561199
H	-3.175167	-0.237823	0.295297
H	2.386421	0.982538	0.204030
H	1.645214	0.794205	1.792729
H	-4.191464	1.334774	-1.376975
H	-4.393826	2.538309	-0.125936
H	-0.932638	-1.257376	1.749080
H	-6.525599	1.320124	-0.522434
H	-5.745773	-0.214097	-0.156799
H	-5.950860	0.992649	1.107587
H	1.960677	-3.415743	-1.592154
H	-0.737273	-3.701797	1.717843
H	0.215250	2.962640	2.632622
H	1.849571	5.524539	-0.183872

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	1.727150
Cl2	C21	1.723696
O3	C9	1.424284
O3	C8	1.403631
O4	C8	1.387554
O4	C10	1.406082
N5	C12	1.434998
N5	C20	1.342431
N5	N6	1.335826
N6	C22	1.309097
N7	C20	1.307497
N7	C22	1.350993
C8	C13	1.528443
C8	C12	1.533602
C9	H23	1.097729
C9	C10	1.525723
C9	C11	1.514962
C10	H25	1.089037
C10	H24	1.099567
C11	H26	1.093683
C11	H27	1.095168
C11	C14	1.525258
C12	H28	1.087625
C12	H29	1.091096
C13	C15	1.395060
C13	C16	1.391618
C14	H31	1.094055
C14	H30	1.094438
C14	C17	1.521457
C15	C18	1.387386
C16	C19	1.383930
C16	H32	1.080424
C17	H34	1.090830
C17	H35	1.090929
C17	H33	1.089637
C18	H36	1.080631
C18	C21	1.383227
C19	C21	1.383598
C19	H37	1.080738
C20	H38	1.078523
C22	H39	1.078618

Total SCF energy

	Value	Units
Total Energy	-1817.01850899	Eh
Nuclear Repulsion	2148.11392093	Eh
Electronic Energy	-3965.13242992	Eh
One Electron Energy	-6761.29492987	Eh
Two Electron Energy	2796.16249995	Eh
Potential Energy	-3628.93886156	Eh
Kinetic Energy	1811.92035257	Eh
Virial Ratio	2.00281368
Dispersion correction	-0.021298101	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.28905	33.04361	-1.24544
y	20.76715	-21.69377	-0.92662
z	6.34210	-6.08583	0.25627
μ [Debye]			3.99912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01850899	Eh
Final Single Point Energy	-1817.03980709
Nuclear Repulsion	2148.11392093	Eh
Dispersion correction	-0.021298101	Eh

Report data

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