penconazole_CONF1_gas

Title:	penconazole_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465671
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C13H16Cl2N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
penconazole_CONF1_gas
Cl	-0.050412	0.041258	2.487368
Cl	4.052651	-1.596082	-0.518070
N	-2.395024	-0.829052	-0.629264
N	-2.319940	-1.364392	0.594893
N	-2.703510	-2.992823	-0.799272
C	-1.208406	1.318157	-0.113975
C	-1.099749	2.764995	-0.615634
C	-2.310162	0.607248	-0.903938
C	0.101388	0.571826	-0.186363
C	-0.128745	3.604989	0.205145
C	0.709135	-0.020925	0.916509
C	0.771942	0.455241	-1.402828
C	-0.057355	5.041096	-0.291113
C	1.921137	-0.687625	0.834551
C	1.978108	-0.207468	-1.521772
C	-2.636405	-1.843928	-1.448779
C	2.553178	-0.777666	-0.394571
C	-2.492957	-2.675085	0.460610
H	-1.529593	1.387549	0.928597
H	-0.799752	2.775333	-1.668282
H	-2.093003	3.224657	-0.579929
H	-2.133826	0.681924	-1.976869
H	-3.283854	1.052931	-0.693444
H	-0.436305	3.590941	1.254662
H	0.866799	3.156032	0.172836
H	0.351946	0.915673	-2.289392
H	-1.030541	5.531232	-0.244223
H	0.288738	5.089177	-1.324183
H	0.633343	5.628277	0.311725
H	2.368795	-1.124936	1.716038
H	2.475955	-0.272276	-2.478879
H	-2.763800	-1.712300	-2.512512
H	-2.456331	-3.358298	1.295321
H	-1.999076	-0.832308	1.403595

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C11	1.745960
Cl2	C17	1.712739
N3	C8	1.464788
N3	C16	1.326591
N3	N4	1.338203
N4	C18	1.328865
N4	H34	1.019836
N5	C18	1.316280
N5	C16	1.321485
C6	C8	1.530784
C6	H19	1.093130
C6	C7	1.535190
C6	C9	1.509242
C7	H21	1.095042
C7	H20	1.094611
C7	C10	1.523849
C8	H23	1.091337
C8	H22	1.089886
C9	C12	1.393923
C9	C11	1.391775
C10	H24	1.093744
C10	H25	1.092572
C10	C13	1.521109
C11	C14	1.385697
C12	H26	1.083693
C12	C15	1.381364
C13	H28	1.090562
C13	H29	1.088696
C13	H27	1.090653
C14	H30	1.081045
C14	C17	1.385036
C15	C17	1.387953
C15	H31	1.080789
C16	H32	1.079390
C18	H33	1.079289

Total SCF energy

	Value	Units
Total Energy	-1589.50490614	Eh
Nuclear Repulsion	1593.79893796	Eh
Electronic Energy	-3183.30384410	Eh
One Electron Energy	-5323.81358705	Eh
Two Electron Energy	2140.50974295	Eh
Potential Energy	-3174.73580352	Eh
Kinetic Energy	1585.23089739	Eh
Virial Ratio	2.00269614

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-16.39294	13.25664	-3.13630
y	26.37099	-26.64477	-0.27379
z	-8.82455	8.35388	-0.47068
μ [Debye]			8.09111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.50490614	Eh
Dispersion correction	-0.01803981	Eh
Final Single Point Energy	-1589.52294595	Eh
Nuclear Repulsion	1593.79893796	Eh

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