propiconazole_RS_CONF143_gas

Title:	propiconazole_RS_CONF143_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207070
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_CONF143_gas
Cl	1.563189	2.151565	1.174328
Cl	5.546057	-1.145729	-0.106628
O	-1.075714	-1.006054	-0.681470
O	-0.832651	0.459251	1.006838
N	-1.985002	1.708626	-1.194008
N	-2.980086	1.147726	-1.887877
N	-3.782140	2.707384	-0.488035
C	-0.361614	0.113530	-0.265013
C	-1.774726	-1.559478	0.423348
C	-1.954338	-0.341676	1.316160
C	-3.063514	-2.191052	-0.062626
C	-0.630887	1.241218	-1.280035
C	1.132869	-0.176751	-0.197733
C	-3.959371	-2.695728	1.065943
C	2.049859	0.671027	0.421972
C	1.634548	-1.323696	-0.803589
C	-3.344640	-3.803432	1.912696
C	3.404692	0.378449	0.454761
C	2.982722	-1.637001	-0.785401
C	-2.483002	2.631657	-0.357001
C	3.862022	-0.779938	-0.148306
C	-4.035749	1.780882	-1.437409
H	-1.138266	-2.303271	0.922368
H	-2.892315	0.185258	1.098212
H	-1.932187	-0.579848	2.380431
H	-2.824643	-3.019348	-0.735657
H	-3.598718	-1.448476	-0.660067
H	-0.447826	0.877135	-2.290195
H	0.036117	2.083127	-1.098527
H	-4.887230	-3.061402	0.620884
H	-4.256458	-1.862339	1.710236
H	0.948852	-1.993346	-1.302855
H	-3.022592	-4.642087	1.293168
H	-2.476404	-3.462178	2.478140
H	-4.064396	-4.187542	2.635221
H	4.092975	1.050244	0.947391
H	3.342640	-2.537906	-1.261722
H	-1.866235	3.208541	0.314574
H	-5.025965	1.572224	-1.811428

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	1.730572
Cl2	C21	1.723808
O3	C9	1.419690
O3	C8	1.391705
O4	C10	1.412567
O4	C8	1.399644
N5	C12	1.435095
N5	C20	1.341854
N5	N6	1.336509
N6	C22	1.310814
N7	C22	1.350568
N7	C20	1.307924
C8	C12	1.540928
C8	C13	1.523899
C9	C10	1.520663
C9	C11	1.515266
C9	H23	1.098786
C10	H24	1.097707
C10	H25	1.090820
C11	C14	1.526737
C11	H26	1.093666
C11	H27	1.093068
C12	H29	1.089335
C12	H28	1.089262
C13	C15	1.394142
C13	C16	1.390765
C14	C17	1.523776
C14	H31	1.094491
C14	H30	1.092116
C15	C18	1.386452
C16	C19	1.384220
C16	H32	1.080683
C17	H33	1.091271
C17	H34	1.090878
C17	H35	1.089785
C18	C21	1.383727
C18	H36	1.080614
C19	C21	1.383335
C19	H37	1.080765
C20	H38	1.078985
C22	H39	1.078868

Total SCF energy

	Value	Units
Total Energy	-1817.01797859	Eh
Nuclear Repulsion	2162.48284173	Eh
Electronic Energy	-3979.50082032	Eh
One Electron Energy	-6790.05815319	Eh
Two Electron Energy	2810.55733287	Eh
Potential Energy	-3628.92977863	Eh
Kinetic Energy	1811.91180004	Eh
Virial Ratio	2.00281812
Dispersion correction	-0.022203911	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.39336	37.67086	0.27750
y	-19.90028	18.92620	-0.97408
z	3.41255	-3.18461	0.22794
μ [Debye]			2.63882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01797859	Eh
Final Single Point Energy	-1817.04018251
Nuclear Repulsion	2162.48284173	Eh
Dispersion correction	-0.022203911	Eh

Report data

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