propiconazole_RR_CONF71_gas

Title:	propiconazole_RR_CONF71_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207355
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_CONF71_gas
Cl	2.399033	-0.596836	-1.927667
Cl	0.611311	-5.391059	-0.453854
O	-0.927155	0.956962	0.699712
O	0.228238	1.268308	-1.189733
N	1.355292	2.593429	1.025093
N	0.809997	3.141135	2.115595
N	1.385090	4.732503	0.643018
C	0.260637	0.626749	0.046479
C	-1.843274	1.536709	-0.220241
C	-1.126983	1.367359	-1.557912
C	-3.196106	0.857433	-0.157195
C	1.439442	1.170458	0.862560
C	0.374461	-0.890028	-0.107080
C	-3.898821	0.997568	1.187007
C	1.289067	-1.505959	-0.960476
C	-0.446588	-1.720757	0.649924
C	-5.260066	0.317383	1.197648
C	1.364762	-2.886564	-1.072347
C	-0.387289	-3.100142	0.559068
C	1.686613	3.558513	0.153233
C	0.520685	-3.675873	-0.311969
C	0.852206	4.421486	1.844793
H	-1.949822	2.599437	0.030569
H	-1.464616	0.462725	-2.081048
H	-1.247764	2.220314	-2.224819
H	-3.079709	-0.201929	-0.410923
H	-3.826351	1.291549	-0.941663
H	2.381802	0.914977	0.378693
H	1.435386	0.717495	1.852415
H	-4.014502	2.058180	1.427958
H	-3.270465	0.577377	1.975525
H	-1.155884	-1.273206	1.331243
H	-5.751097	0.422932	2.164760
H	-5.924240	0.742982	0.443516
H	-5.171527	-0.750287	0.989440
H	2.077495	-3.337167	-1.748128
H	-1.040885	-3.717674	1.158631
H	2.139309	3.357432	-0.804850
H	0.490657	5.161675	2.541289

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	1.730314
Cl2	C21	1.723429
O3	C9	1.421863
O3	C8	1.395207
O4	C10	1.407832
O4	C8	1.393150
N5	C12	1.434693
N5	C20	1.342125
N5	N6	1.336609
N6	C22	1.309356
N7	C22	1.350911
N7	C20	1.307309
C8	C12	1.533359
C8	C13	1.528774
C9	C10	1.526799
C9	C11	1.515106
C9	H23	1.097109
C10	H24	1.098194
C10	H25	1.089443
C11	C14	1.523261
C11	H27	1.095927
C11	H26	1.095525
C12	H28	1.089697
C12	H29	1.088579
C13	C15	1.394331
C13	C16	1.391865
C14	C17	1.521760
C14	H30	1.093772
C14	H31	1.092315
C15	C18	1.387197
C16	C19	1.383645
C16	H32	1.080555
C17	H35	1.091379
C17	H34	1.091319
C17	H33	1.089751
C18	C21	1.383347
C18	H36	1.080607
C19	C21	1.383687
C19	H37	1.080745
C20	H38	1.078559
C22	H39	1.078751

Total SCF energy

	Value	Units
Total Energy	-1817.01930528	Eh
Nuclear Repulsion	2158.86294744	Eh
Electronic Energy	-3975.88225272	Eh
One Electron Energy	-6782.76667098	Eh
Two Electron Energy	2806.88441826	Eh
Potential Energy	-3628.94453281	Eh
Kinetic Energy	1811.92522753	Eh
Virial Ratio	2.00281142
Dispersion correction	-0.021645239	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.17568	31.29033	-0.88535
y	18.90595	-19.78987	-0.88392
z	9.21835	-9.63979	-0.42144
μ [Debye]			3.35553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01930528	Eh
Final Single Point Energy	-1817.04095052
Nuclear Repulsion	2158.86294744	Eh
Dispersion correction	-0.021645239	Eh

Report data

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