propiconazole_RR_CONF174_gas

Title:	propiconazole_RR_CONF174_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434904
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_RR_CONF174_gas
Cl	1.804708	-0.765121	-1.981088
Cl	0.372068	-5.391999	0.233194
O	-0.888417	1.050015	1.146602
O	-0.150284	1.157853	-0.969049
N	1.589951	2.601185	0.707523
N	1.046916	3.440937	1.593823
N	1.922323	4.579212	-0.130439
C	0.135620	0.643812	0.293552
C	-1.777849	1.941832	0.492506
C	-1.077608	2.215639	-0.839720
C	-3.176083	1.354599	0.371614
C	1.480681	1.175750	0.835810
C	0.207143	-0.876011	0.238640
C	-3.311137	0.085603	-0.461858
C	0.918163	-1.574253	-0.735209
C	-0.425024	-1.624899	1.226528
C	-4.754114	-0.396169	-0.525178
C	0.968971	-2.960575	-0.744090
C	-0.383005	-3.007724	1.242296
C	2.101387	3.297183	-0.318735
C	0.312321	-3.669273	0.245502
C	1.272187	4.613783	1.052530
H	-1.829572	2.855551	1.090949
H	-1.756472	2.183559	-1.693759
H	-0.579319	3.190111	-0.845082
H	-3.817932	2.136970	-0.049169
H	-3.562398	1.169855	1.378794
H	2.310498	0.726598	0.291198
H	1.580701	0.905646	1.886485
H	-2.686627	-0.705613	-0.043595
H	-2.944059	0.252217	-1.478149
H	-0.974473	-1.110894	2.002069
H	-4.843721	-1.302356	-1.123892
H	-5.140740	-0.620689	0.470312
H	-5.408718	0.356712	-0.967706
H	1.518089	-3.477473	-1.517983
H	-0.887947	-3.561963	2.020612
H	2.582126	2.828662	-1.163682
H	0.966741	5.529774	1.533658

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	1.729992
Cl2	C21	1.723806
O3	C9	1.419249
O3	C8	1.393322
O4	C8	1.392889
O4	C10	1.412645
N5	C12	1.435361
N5	N6	1.336263
N5	C20	1.341337
N6	C22	1.311226
N7	C20	1.308097
N7	C22	1.350292
C8	C13	1.522496
C8	C12	1.544730
C9	C11	1.521353
C9	H23	1.093477
C9	C10	1.529750
C10	H25	1.094494
C10	H24	1.091452
C11	H27	1.094432
C11	H26	1.095962
C11	C14	1.524226
C12	H29	1.089439
C12	H28	1.089466
C13	C15	1.393368
C13	C16	1.391543
C14	H30	1.091320
C14	H31	1.093322
C14	C17	1.522595
C15	C18	1.387281
C16	C19	1.383553
C16	H32	1.080537
C17	H35	1.091406
C17	H33	1.089799
C17	H34	1.091279
C18	H36	1.080567
C18	C21	1.383016
C19	C21	1.383735
C19	H37	1.080705
C20	H38	1.079147
C22	H39	1.078805

Total SCF energy

	Value	Units
Total Energy	-1817.01622731	Eh
Nuclear Repulsion	2190.56541083	Eh
Electronic Energy	-4007.58163814	Eh
One Electron Energy	-6846.19833069	Eh
Two Electron Energy	2838.61669255	Eh
Potential Energy	-3628.93137733	Eh
Kinetic Energy	1811.91515002	Eh
Virial Ratio	2.00281530
Dispersion correction	-0.023130049	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.14363	26.45404	-0.68959
y	19.32484	-19.81437	-0.48952
z	3.97863	-3.88039	0.09824
μ [Debye]			2.16400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01622731	Eh
Final Single Point Energy	-1817.03935736
Nuclear Repulsion	2190.56541083	Eh
Dispersion correction	-0.023130049	Eh

Report data

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