propiconazole_RS_CONF3_gas

Title:	propiconazole_RS_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207028
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_CONF3_gas
Cl	0.146234	-1.646621	-1.941726
Cl	4.847586	0.317047	-0.390522
O	-1.674908	-1.192648	0.334825
O	-1.483344	0.625772	1.594222
N	-1.322608	2.239743	-0.826959
N	-0.403463	2.553222	-1.745489
N	-0.771909	4.293860	-0.381766
C	-1.148102	0.089675	0.340672
C	-1.475184	-1.709235	1.637755
C	-1.582455	-0.448284	2.510820
C	-2.499258	-2.782281	1.933053
C	-1.855697	0.908325	-0.741678
C	0.367074	0.101115	0.150128
C	-2.370974	-4.009366	1.038320
C	1.014132	-0.633631	-0.841141
C	1.154473	0.920118	0.952483
C	-3.391084	-5.084617	1.381939
C	2.388898	-0.575469	-1.008430
C	2.527372	1.001113	0.801297
C	-1.524700	3.289356	-0.015369
C	3.137337	0.243204	-0.181818
C	-0.104138	3.791366	-1.442420
H	-0.464797	-2.135399	1.715048
H	-2.544377	-0.383620	3.027332
H	-0.785797	-0.403469	3.258454
H	-3.502703	-2.353011	1.844779
H	-2.382905	-3.081142	2.980383
H	-2.921854	0.948183	-0.513591
H	-1.728245	0.438575	-1.714389
H	-1.360812	-4.419285	1.130087
H	-2.483367	-3.713154	-0.006400
H	0.679600	1.522614	1.713654
H	-3.285702	-5.953210	0.732374
H	-3.277340	-5.428582	2.411368
H	-4.411393	-4.714294	1.270664
H	2.865981	-1.158332	-1.783111
H	3.111570	1.650372	1.437618
H	-2.218471	3.272979	0.810258
H	0.618379	4.356282	-2.009903

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	1.729359
Cl2	C21	1.724518
O3	C9	1.415761
O3	C8	1.386330
O4	C10	1.415476
O4	C8	1.403985
N5	C12	1.436708
N5	C20	1.342091
N5	N6	1.336710
N6	C22	1.309369
N7	C22	1.350335
N7	C20	1.307658
C8	C12	1.530477
C8	C13	1.527153
C9	C10	1.537448
C9	C11	1.512401
C9	H23	1.099305
C10	H24	1.093737
C10	H25	1.093448
C11	C14	1.524054
C11	H27	1.095334
C11	H26	1.094973
C12	H28	1.091010
C12	H29	1.087693
C13	C15	1.393252
C13	C16	1.390876
C14	C17	1.521467
C14	H30	1.094021
C14	H31	1.091702
C15	C18	1.386128
C16	C19	1.383571
C16	H32	1.080688
C17	H34	1.091317
C17	H35	1.091124
C17	H33	1.089722
C18	C21	1.383356
C18	H36	1.080494
C19	C21	1.383112
C19	H37	1.080615
C20	H38	1.078539
C22	H39	1.078517

Total SCF energy

	Value	Units
Total Energy	-1817.01924223	Eh
Nuclear Repulsion	2188.26792416	Eh
Electronic Energy	-4005.28716639	Eh
One Electron Energy	-6841.90859498	Eh
Two Electron Energy	2836.62142859	Eh
Potential Energy	-3628.94223335	Eh
Kinetic Energy	1811.92299112	Eh
Virial Ratio	2.00281262
Dispersion correction	-0.022245787	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.47628	28.70345	-0.77283
y	-18.02652	16.81181	-1.21471
z	18.38121	-17.20670	1.17451
μ [Debye]			4.72271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01924223	Eh
Final Single Point Energy	-1817.04148802
Nuclear Repulsion	2188.26792416	Eh
Dispersion correction	-0.022245787	Eh

Report data

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