propiconazole_RS_CONF4_gas

Title:	propiconazole_RS_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207017
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_CONF4_gas
Cl	1.617691	1.930029	1.893068
Cl	4.711669	-0.352246	-1.791703
O	-1.484669	-1.027805	0.492164
O	-0.656994	0.063800	2.249370
N	-1.498938	1.441068	-1.015896
N	-0.615225	2.168404	-1.705991
N	-1.996435	1.085340	-3.100838
C	-0.702687	0.077882	0.860464
C	-1.509800	-1.963562	1.565526
C	-0.612770	-1.296360	2.614083
C	-2.935860	-2.186512	2.037434
C	-1.427844	1.352113	0.416234
C	0.683112	-0.028908	0.229347
C	-3.877092	-2.692483	0.952310
C	1.759500	0.762525	0.625512
C	0.893832	-0.906716	-0.828543
C	-5.284462	-2.937006	1.476989
C	2.998959	0.664311	0.012968
C	2.119447	-1.018603	-1.461077
C	-2.311388	0.793928	-1.865844
C	3.170213	-0.230396	-1.028064
C	-0.951312	1.926948	-2.948349
H	-1.080351	-2.911224	1.221108
H	-0.988932	-1.396232	3.632537
H	0.411392	-1.685628	2.580058
H	-3.323183	-1.256047	2.466981
H	-2.907082	-2.912707	2.857046
H	-0.909170	2.236284	0.779258
H	-2.434800	1.345433	0.836213
H	-3.478325	-3.618011	0.525910
H	-3.912833	-1.972708	0.131856
H	0.072819	-1.516866	-1.176498
H	-5.717993	-2.024128	1.888767
H	-5.947991	-3.287764	0.686941
H	-5.290534	-3.687909	2.268631
H	3.817757	1.287306	0.343123
H	2.251011	-1.707450	-2.283180
H	-3.103954	0.138193	-1.541426
H	-0.428156	2.378419	-3.776405

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	1.729125
Cl2	C21	1.724552
O3	C9	1.424212
O3	C8	1.403454
O4	C10	1.408903
O4	C8	1.389729
N5	C12	1.436650
N5	C20	1.342117
N5	N6	1.336487
N6	C22	1.309469
N7	C22	1.350496
N7	C20	1.307412
C8	C12	1.531946
C8	C13	1.526483
C9	C10	1.532740
C9	C11	1.518569
C9	H23	1.095953
C10	H25	1.096173
C10	H24	1.090285
C11	C14	1.522964
C11	H26	1.095580
C11	H27	1.095423
C12	H29	1.091049
C12	H28	1.087459
C13	C15	1.393529
C13	C16	1.390712
C14	C17	1.521765
C14	H30	1.094273
C14	H31	1.092016
C15	C18	1.386043
C16	C19	1.383745
C16	H32	1.080471
C17	H33	1.091264
C17	H35	1.091141
C17	H34	1.089715
C18	C21	1.383321
C18	H36	1.080535
C19	C21	1.383069
C19	H37	1.080589
C20	H38	1.078608
C22	H39	1.078515

Total SCF energy

	Value	Units
Total Energy	-1817.01841494	Eh
Nuclear Repulsion	2188.08258835	Eh
Electronic Energy	-4005.10100329	Eh
One Electron Energy	-6841.48673264	Eh
Two Electron Energy	2836.38572935	Eh
Potential Energy	-3628.94013590	Eh
Kinetic Energy	1811.92172096	Eh
Virial Ratio	2.00281287
Dispersion correction	-0.022464765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.61281	38.95691	-0.65590
y	-21.16121	19.94759	-1.21362
z	10.24174	-8.95959	1.28215
μ [Debye]			4.78708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01841494	Eh
Final Single Point Energy	-1817.0408797
Nuclear Repulsion	2188.08258835	Eh
Dispersion correction	-0.022464765	Eh

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