propiconazole_RS_CONF26_gas

Title:	propiconazole_RS_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434678
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_CONF26_gas
Cl	0.902164	-1.806533	-1.917461
Cl	4.935998	1.143384	-0.078698
O	-1.156930	-1.733637	0.179158
O	-1.449856	0.077770	1.430483
N	-1.437687	1.710253	-0.983461
N	-0.541021	2.219281	-1.833697
N	-1.380578	3.832743	-0.522876
C	-0.909234	-0.365348	0.219542
C	-1.198368	-2.233207	1.506254
C	-1.220391	-0.955245	2.364945
C	-2.400086	-3.148588	1.676089
C	-1.683917	0.296169	-0.923413
C	0.580157	-0.037121	0.141658
C	-3.752524	-2.512108	1.377631
C	1.444865	-0.624737	-0.778710
C	1.107056	0.947752	0.971280
C	-4.901771	-3.486182	1.596382
C	2.783398	-0.270171	-0.847289
C	2.437543	1.322560	0.919477
C	-1.923678	2.687226	-0.202260
C	3.271626	0.701562	0.007245
C	-0.541186	3.491729	-1.524109
H	-0.285067	-2.804614	1.708180
H	-2.023547	-0.940542	3.102706
H	-0.269501	-0.812501	2.890183
H	-2.385073	-3.529098	2.703208
H	-2.263503	-4.023746	1.034218
H	-2.749719	0.111781	-0.778653
H	-1.386142	-0.133594	-1.877159
H	-3.767839	-2.159645	0.344754
H	-3.907784	-1.629855	2.004949
H	0.455542	1.448277	1.673903
H	-4.945341	-3.828494	2.631556
H	-5.861444	-3.025645	1.362470
H	-4.798516	-4.368783	0.963395
H	3.432633	-0.743472	-1.569721
H	2.815740	2.093335	1.575629
H	-2.658934	2.515419	0.568022
H	0.083257	4.202220	-2.042226

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	1.728560
Cl2	C21	1.724160
O3	C8	1.391114
O3	C9	1.418616
O4	C10	1.411734
O4	C8	1.398215
N5	C12	1.436617
N5	C20	1.341990
N5	N6	1.336421
N6	C22	1.309568
N7	C20	1.307655
N7	C22	1.350310
C8	C13	1.527116
C8	C12	1.531040
C9	C10	1.539812
C9	H23	1.096083
C9	C11	1.520162
C10	H25	1.095647
C10	H24	1.090673
C11	C14	1.524228
C11	H26	1.095439
C11	H27	1.093871
C12	H28	1.091278
C12	H29	1.087657
C13	C16	1.391355
C13	C15	1.392871
C14	H31	1.093620
C14	C17	1.522314
C14	H30	1.091467
C15	C18	1.386395
C16	C19	1.383243
C16	H32	1.081053
C17	H33	1.091174
C17	H34	1.089854
C17	H35	1.091017
C18	H36	1.080476
C18	C21	1.383062
C19	C21	1.383293
C19	H37	1.080584
C20	H38	1.078635
C22	H39	1.078504

Total SCF energy

	Value	Units
Total Energy	-1817.01736645	Eh
Nuclear Repulsion	2193.81598693	Eh
Electronic Energy	-4010.83335338	Eh
One Electron Energy	-6852.96746187	Eh
Two Electron Energy	2842.13410849	Eh
Potential Energy	-3628.93955558	Eh
Kinetic Energy	1811.92218913	Eh
Virial Ratio	2.00281203
Dispersion correction	-0.022750440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.69706	35.98614	-0.71092
y	-15.26819	14.02834	-1.23985
z	17.86557	-16.68368	1.18189
μ [Debye]			4.71400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01736645	Eh
Final Single Point Energy	-1817.04011689
Nuclear Repulsion	2193.81598693	Eh
Dispersion correction	-0.022750440	Eh

Report data

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