propiconazole_RS_CONF178_gas

Title:	propiconazole_RS_CONF178_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434692
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_CONF178_gas
Cl	1.217986	0.008904	-2.447315
Cl	5.696553	-0.581969	0.372448
O	-0.949734	-0.512719	-0.506878
O	-0.752502	0.235771	1.601094
N	-1.986640	2.053801	-0.259497
N	-2.682146	2.527062	0.779529
N	-4.062514	1.968737	-0.899092
C	-0.267858	0.393739	0.300464
C	-1.598306	-1.477012	0.310263
C	-1.817359	-0.690115	1.596250
C	-2.838705	-1.969897	-0.411508
C	-0.571840	1.823264	-0.184141
C	1.235913	0.143193	0.287819
C	-3.541302	-3.148391	0.258385
C	1.964355	-0.041415	-0.886475
C	1.942472	0.112441	1.486292
C	-4.268901	-2.820929	1.556277
C	3.332877	-0.265923	-0.866890
C	3.308270	-0.105230	1.530948
C	-2.827638	1.717322	-1.249153
C	3.996481	-0.298768	0.346367
C	-3.918452	2.462266	0.350242
H	-0.918369	-2.322239	0.492917
H	-2.782981	-0.172346	1.600982
H	-1.748208	-1.306247	2.493487
H	-2.532789	-2.273935	-1.415621
H	-3.539123	-1.137965	-0.539494
H	-0.133816	1.996176	-1.166375
H	-0.140991	2.542323	0.510618
H	-2.823269	-3.956289	0.429527
H	-4.267667	-3.547242	-0.452917
H	1.407607	0.258487	2.413393
H	-3.589069	-2.551835	2.364819
H	-4.964930	-1.991835	1.420399
H	-4.845240	-3.678326	1.903489
H	3.871198	-0.413817	-1.792102
H	3.828840	-0.126145	2.477814
H	-2.495374	1.302596	-2.187774
H	-4.748325	2.790799	0.956178

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	1.730844
Cl2	C21	1.723696
O3	C9	1.420643
O3	C8	1.392272
O4	C8	1.396951
O4	C10	1.411102
N5	C20	1.341609
N5	N6	1.336892
N5	C12	1.435439
N6	C22	1.310320
N7	C22	1.350985
N7	C20	1.307926
C8	C12	1.539737
C8	C13	1.524553
C9	H23	1.100039
C9	C11	1.517392
C9	C10	1.523468
C10	H25	1.090612
C10	H24	1.095688
C11	H27	1.095024
C11	H26	1.092825
C11	C14	1.526842
C12	H28	1.089287
C12	H29	1.088746
C13	C15	1.394157
C13	C16	1.391585
C14	H30	1.094331
C14	H31	1.092080
C14	C17	1.523534
C15	C18	1.386953
C16	H32	1.080244
C16	C19	1.383755
C17	H33	1.090102
C17	H34	1.091016
C17	H35	1.089886
C18	C21	1.383272
C18	H36	1.080592
C19	C21	1.383591
C19	H37	1.080734
C20	H38	1.078613
C22	H39	1.078787

Total SCF energy

	Value	Units
Total Energy	-1817.01756535	Eh
Nuclear Repulsion	2169.57116537	Eh
Electronic Energy	-3986.58873072	Eh
One Electron Energy	-6804.26322126	Eh
Two Electron Energy	2817.67449054	Eh
Potential Energy	-3628.93552740	Eh
Kinetic Energy	1811.91796205	Eh
Virial Ratio	2.00281448
Dispersion correction	-0.022501242	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.67932	38.03047	0.35115
y	-12.97259	12.10751	-0.86509
z	11.66706	-11.32993	0.33712
μ [Debye]			2.52310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01756535	Eh
Final Single Point Energy	-1817.0400666
Nuclear Repulsion	2169.57116537	Eh
Dispersion correction	-0.022501242	Eh

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