propiconazole_RS_CONF253_gas

Title:	propiconazole_RS_CONF253_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434679
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_RS_CONF253_gas
Cl	1.562260	2.161291	1.252114
Cl	5.637549	-0.924768	-0.247207
O	-0.991278	-1.008162	-0.695267
O	-0.774521	0.399861	1.039925
N	-2.037891	1.640061	-1.116432
N	-2.976805	1.069979	-1.877739
N	-3.915058	2.447616	-0.375516
C	-0.314311	0.121688	-0.251962
C	-1.586949	-1.668834	0.411401
C	-1.804576	-0.507521	1.373079
C	-2.826255	-2.398035	-0.072119
C	-0.653150	1.275366	-1.212480
C	1.192260	-0.111221	-0.225821
C	-3.449647	-3.343249	0.951466
C	2.088532	0.737467	0.421741
C	1.724664	-1.205793	-0.898725
C	-4.101561	-2.670826	2.152498
C	3.453302	0.492408	0.419893
C	3.082960	-1.470875	-0.916646
C	-2.616562	2.452929	-0.218986
C	3.941465	-0.616744	-0.247931
C	-4.083336	1.586090	-1.402287
H	-0.875137	-2.389346	0.842131
H	-2.792163	-0.050294	1.237086
H	-1.693826	-0.787926	2.420910
H	-2.542171	-2.980481	-0.951847
H	-3.560650	-1.663888	-0.416731
H	-0.442709	0.975461	-2.238130
H	-0.044229	2.149240	-0.983479
H	-2.695992	-4.058430	1.294579
H	-4.205088	-3.938995	0.434746
H	1.055330	-1.873502	-1.422253
H	-4.630412	-3.401346	2.764342
H	-3.377418	-2.181719	2.803941
H	-4.827343	-1.918270	1.841715
H	4.125213	1.162785	0.936413
H	3.466221	-2.332396	-1.444620
H	-2.056050	3.015775	0.511105
H	-5.048503	1.340739	-1.816986

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	1.730247
Cl2	C21	1.723827
O3	C9	1.419868
O3	C8	1.389735
O4	C8	1.399338
O4	C10	1.412568
N5	N6	1.336466
N5	C20	1.342022
N5	C12	1.435178
N6	C22	1.310281
N7	C20	1.307907
N7	C22	1.350853
C8	C13	1.524692
C8	C12	1.538954
C9	H23	1.100610
C9	C11	1.517038
C9	C10	1.523428
C10	H25	1.090340
C10	H24	1.096758
C11	H27	1.094105
C11	H26	1.092643
C11	C14	1.526360
C12	H28	1.089122
C12	H29	1.089441
C13	C15	1.393884
C13	C16	1.390806
C14	H30	1.094169
C14	H31	1.092064
C14	C17	1.523031
C15	C18	1.386598
C16	C19	1.384037
C16	H32	1.080706
C17	H34	1.089948
C17	H35	1.090727
C17	H33	1.089815
C18	H36	1.080584
C18	C21	1.383658
C19	H37	1.080678
C19	C21	1.383384
C20	H38	1.078889
C22	H39	1.078758

Total SCF energy

	Value	Units
Total Energy	-1817.01722881	Eh
Nuclear Repulsion	2163.07584618	Eh
Electronic Energy	-3980.09307499	Eh
One Electron Energy	-6791.24592091	Eh
Two Electron Energy	2811.15284592	Eh
Potential Energy	-3628.93646217	Eh
Kinetic Energy	1811.91923336	Eh
Virial Ratio	2.00281359
Dispersion correction	-0.022241779	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.02155	38.39468	0.37312
y	-19.37356	18.36983	-1.00374
z	3.96676	-3.74083	0.22593
μ [Debye]			2.78179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01722881	Eh
Final Single Point Energy	-1817.03947059
Nuclear Repulsion	2163.07584618	Eh
Dispersion correction	-0.022241779	Eh

Report data

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