diniconazole_E_CONF2_gas

Title:	diniconazole_E_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209795
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
diniconazole_E_CONF2_gas
Cl	1.056243	-0.108336	2.609482
Cl	5.527219	0.201328	-0.315582
O	-1.828173	1.658131	1.138576
N	-2.595639	-1.005656	0.094403
N	-3.586130	-0.481140	0.827787
N	-4.333209	-2.248051	-0.320777
C	-1.663264	1.698344	-1.324684
C	-1.214174	1.071974	0.026138
C	-1.274359	3.179379	-1.276158
C	-3.168423	1.600157	-1.579683
C	-0.908472	1.029698	-2.473934
C	-1.298526	-0.439747	0.079888
C	-0.261132	-1.272391	0.114248
C	1.156219	-0.870598	0.018716
C	-3.068592	-2.061510	-0.590826
C	1.857249	-0.351390	1.105666
C	1.856877	-1.062358	-1.168947
C	-4.604660	-1.257198	0.551297
C	3.199656	-0.016155	1.010152
C	3.196314	-0.737840	-1.288995
C	3.858425	-0.212608	-0.190926
H	-0.149099	1.308602	0.112855
H	-1.544319	3.676124	-2.209751
H	-1.776745	3.699313	-0.461724
H	-0.198177	3.304606	-1.137900
H	-3.423834	2.170380	-2.474827
H	-3.751718	2.017940	-0.759009
H	-3.508679	0.579258	-1.754806
H	-1.192773	-0.016756	-2.603898
H	0.172728	1.066483	-2.322965
H	-1.123155	1.539176	-3.414728
H	-0.443547	-2.338390	0.215419
H	-2.688185	1.238431	1.279041
H	-2.465976	-2.633779	-1.278459
H	1.332733	-1.469882	-2.023776
H	-5.575377	-1.102812	0.994797
H	3.721169	0.390136	1.864914
H	3.718278	-0.890009	-2.222924

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	C16	1.721089
Cl2	C21	1.723878
O3	C8	1.399319
O3	H33	0.967212
N4	C12	1.415262
N4	C15	1.344638
N4	N5	1.339418
N5	C18	1.310006
N6	C18	1.347586
N6	C15	1.306515
C7	C8	1.555230
C7	C9	1.532014
C7	C10	1.529761
C7	C11	1.528913
C8	C12	1.515026
C8	H22	1.094485
C9	H25	1.092229
C9	H23	1.091435
C9	H24	1.089048
C10	H26	1.091637
C10	H28	1.090265
C10	H27	1.090083
C11	H30	1.092309
C11	H29	1.092146
C11	H31	1.091215
C12	C13	1.330663
C13	C14	1.476295
C13	H32	1.086216
C14	C16	1.393729
C14	C17	1.392206
C15	H34	1.078646
C16	C19	1.386925
C17	C20	1.383407
C17	H35	1.082375
C18	H36	1.078341
C19	C21	1.383893
C19	H37	1.080586
C20	C21	1.385646
C20	H38	1.080660

Total SCF energy

	Value	Units
Total Energy	-1741.77422659	Eh
Nuclear Repulsion	1987.07980988	Eh
Electronic Energy	-3728.85403648	Eh
One Electron Energy	-6336.06622924	Eh
Two Electron Energy	2607.21219277	Eh
Potential Energy	-3478.68994790	Eh
Kinetic Energy	1736.91572131	Eh
Virial Ratio	2.00279720
Dispersion correction	-0.023093219	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.04732	27.39298	0.34566
y	11.89844	-12.31947	-0.42103
z	-20.36329	19.42648	-0.93681
μ [Debye]			2.75448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1741.77422659	Eh
Final Single Point Energy	-1741.79731981
Nuclear Repulsion	1987.07980988	Eh
Dispersion correction	-0.023093219	Eh

Report data

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