propiconazole_RS_CONF97_gas

Title:	propiconazole_RS_CONF97_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434654
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_CONF97_gas
Cl	1.711078	2.366141	0.862319
Cl	5.537507	-1.062633	-0.535963
O	-1.078798	-1.069288	-0.027348
O	-0.679557	0.682453	1.292763
N	-2.221133	1.389225	-0.953820
N	-3.136534	0.800972	-1.729744
N	-4.120580	2.215646	-0.295541
C	-0.363445	0.124594	0.059076
C	-1.514944	-1.472309	1.267253
C	-0.902162	-0.395833	2.171550
C	-3.031281	-1.552775	1.334381
C	-0.826019	1.065836	-1.058718
C	1.136507	-0.143177	-0.072060
C	-3.658411	-2.733494	0.595883
C	2.113761	0.792669	0.265121
C	1.573157	-1.364646	-0.575939
C	-3.434139	-2.779718	-0.910578
C	3.465664	0.515273	0.126536
C	2.915750	-1.663897	-0.726381
C	-2.827170	2.229291	-0.100475
C	3.857788	-0.716356	-0.366779
C	-4.257840	1.326403	-1.301913
H	-1.085520	-2.455252	1.494826
H	-1.570354	-0.062812	2.965640
H	0.036553	-0.735377	2.625202
H	-3.459923	-0.609187	0.982661
H	-3.305955	-1.636983	2.391003
H	-0.668067	0.586249	-2.022805
H	-0.237878	1.983087	-1.039663
H	-4.733101	-2.707715	0.793319
H	-3.300074	-3.664596	1.047540
H	0.837917	-2.104951	-0.857555
H	-3.693232	-1.834191	-1.385394
H	-2.397782	-2.992541	-1.167683
H	-4.047252	-3.562810	-1.357868
H	4.202090	1.256721	0.401816
H	3.223281	-2.623139	-1.117914
H	-2.293119	2.820840	0.625910
H	-5.210223	1.063122	-1.734769

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	1.730495
Cl2	C21	1.723365
O3	C8	1.394472
O3	C9	1.424304
O4	C8	1.390366
O4	C10	1.408730
N5	N6	1.336435
N5	C20	1.342084
N5	C12	1.435941
N6	C22	1.310131
N7	C20	1.308108
N7	C22	1.349955
C8	C13	1.529299
C8	C12	1.532767
C9	H23	1.096527
C9	C11	1.519954
C9	C10	1.533641
C10	H25	1.096484
C10	H24	1.089937
C11	C14	1.527340
C11	H27	1.094983
C11	H26	1.094440
C12	H28	1.088309
C12	H29	1.089781
C13	C15	1.394462
C13	C16	1.391598
C14	H31	1.095149
C14	H30	1.092979
C14	C17	1.523765
C15	C18	1.387010
C16	C19	1.383741
C16	H32	1.080711
C17	H34	1.088776
C17	H33	1.089312
C17	H35	1.090509
C18	H36	1.080670
C18	C21	1.383485
C19	H37	1.080749
C19	C21	1.383685
C20	H38	1.078321
C22	H39	1.078756

Total SCF energy

	Value	Units
Total Energy	-1817.01699802	Eh
Nuclear Repulsion	2186.24083410	Eh
Electronic Energy	-4003.25783212	Eh
One Electron Energy	-6837.62904512	Eh
Two Electron Energy	2834.37121300	Eh
Potential Energy	-3628.93568736	Eh
Kinetic Energy	1811.91868934	Eh
Virial Ratio	2.00281376
Dispersion correction	-0.023461807	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.76107	36.51090	0.74983
y	-18.06003	17.26407	-0.79596
z	1.99668	-1.41620	0.58047
μ [Debye]			3.14684

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01699802	Eh
Final Single Point Energy	-1817.04045983
Nuclear Repulsion	2186.2408341	Eh
Dispersion correction	-0.023461807	Eh

Report data

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