propiconazole_RR_CONF17_gas

Title:	propiconazole_RR_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207410
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_RR_CONF17_gas
Cl	-0.072935	-0.898067	2.364090
Cl	0.292095	-5.290228	-0.623028
O	-0.613694	1.271574	0.427496
O	0.410934	1.253733	-1.571568
N	1.836911	2.639781	0.481235
N	2.423090	3.372255	-0.471010
N	1.463045	4.701125	1.060570
C	0.471506	0.742787	-0.272335
C	-1.550302	1.792707	-0.503992
C	-0.635692	2.199638	-1.651840
C	-2.610347	0.774847	-0.899217
C	1.774190	1.207856	0.400372
C	0.427241	-0.781367	-0.326665
C	-3.398650	0.211716	0.275744
C	0.183054	-1.576391	0.791784
C	0.654211	-1.435918	-1.534063
C	-4.417885	-0.828612	-0.164816
C	0.138288	-2.960217	0.707172
C	0.620326	-2.814794	-1.642535
C	1.260675	3.450021	1.382702
C	0.354687	-3.571148	-0.514556
C	2.176606	4.598766	-0.081740
H	-2.021323	2.658087	-0.029909
H	-1.111746	2.117830	-2.630562
H	-0.251570	3.218010	-1.534268
H	-2.151133	-0.045249	-1.461674
H	-3.297637	1.268578	-1.595018
H	2.627770	0.862146	-0.180337
H	1.855511	0.790493	1.403425
H	-3.906660	1.027653	0.798889
H	-2.713694	-0.233142	0.999630
H	0.854606	-0.848812	-2.418509
H	-4.980752	-1.218618	0.683051
H	-5.136377	-0.412681	-0.873215
H	-3.929195	-1.674592	-0.650944
H	-0.063961	-3.550756	1.589246
H	0.796651	-3.293545	-2.595274
H	0.720561	3.084965	2.242002
H	2.532973	5.453026	-0.635866

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	1.731416
Cl2	C21	1.723636
O3	C9	1.420030
O3	C8	1.395363
O4	C10	1.413013
O4	C8	1.397405
N5	C12	1.435577
N5	C20	1.342080
N5	N6	1.336748
N6	C22	1.310196
N7	C22	1.350747
N7	C20	1.307664
C8	C12	1.538119
C8	C13	1.525764
C9	C10	1.523043
C9	C11	1.521820
C9	H23	1.093388
C10	H25	1.094739
C10	H24	1.091429
C11	C14	1.522850
C11	H27	1.095571
C11	H26	1.095351
C12	H29	1.089459
C12	H28	1.088732
C13	C15	1.393779
C13	C16	1.392035
C14	C17	1.521583
C14	H30	1.094307
C14	H31	1.091364
C15	C18	1.387133
C16	C19	1.383551
C16	H32	1.080322
C17	H34	1.091356
C17	H35	1.091247
C17	H33	1.089863
C18	C21	1.382998
C18	H36	1.080600
C19	C21	1.383825
C19	H37	1.080743
C20	H38	1.078603
C22	H39	1.078802

Total SCF energy

	Value	Units
Total Energy	-1817.01901686	Eh
Nuclear Repulsion	2199.65490279	Eh
Electronic Energy	-4016.67391964	Eh
One Electron Energy	-6864.36079107	Eh
Two Electron Energy	2847.68687143	Eh
Potential Energy	-3628.93767099	Eh
Kinetic Energy	1811.91865413	Eh
Virial Ratio	2.00281490
Dispersion correction	-0.023348680	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.57061	18.81419	-0.75643
y	17.32941	-17.99235	-0.66294
z	-8.92891	8.48247	-0.44644
μ [Debye]			2.79711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01901686	Eh
Final Single Point Energy	-1817.04236554
Nuclear Repulsion	2199.65490279	Eh
Dispersion correction	-0.023348680	Eh

Report data

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