penconazole_CONF34_gas

Title:	penconazole_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207533
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H15Cl2N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
penconazole_CONF34_gas
Cl	0.081061	0.815742	-2.487977
Cl	4.454355	0.832453	0.550743
N	-1.418627	-1.870011	-0.032661
N	-1.566630	-2.316870	1.215864
N	-0.043099	-3.544697	0.121474
C	-1.575451	0.563131	0.244123
C	-2.241960	1.856138	-0.242546
C	-2.103914	-0.683220	-0.475225
C	-0.064611	0.633925	0.242631
C	-3.762549	1.888130	-0.087410
C	0.747327	0.756646	-0.883581
C	0.595923	0.559299	1.467935
C	-4.255450	1.667516	1.336536
C	2.130018	0.819477	-0.800018
C	1.972321	0.619114	1.587347
C	-0.497139	-2.604511	-0.668546
C	2.735662	0.753860	0.441524
C	-0.726231	-3.323790	1.261778
H	-1.856009	0.432951	1.292789
H	-1.812725	2.684248	0.328508
H	-1.988503	2.044818	-1.286536
H	-1.986519	-0.611628	-1.554893
H	-3.167122	-0.807531	-0.269034
H	-4.109188	2.863054	-0.438310
H	-4.230012	1.159527	-0.755793
H	0.001464	0.439873	2.364612
H	-4.047378	0.659462	1.698653
H	-5.333520	1.812818	1.403821
H	-3.786780	2.368089	2.030011
H	2.725242	0.914653	-1.696896
H	2.443117	0.554912	2.557920
H	-0.197831	-2.418294	-1.688805
H	-0.606597	-3.923985	2.150150

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	C11	1.738243
Cl2	C17	1.723952
N3	C8	1.440123
N3	C16	1.339022
N3	N4	1.334317
N4	C18	1.312352
N5	C18	1.347502
N5	C16	1.309287
C6	C7	1.533932
C6	C8	1.533012
C6	C9	1.512498
C6	H19	1.093325
C7	C10	1.528817
C7	H20	1.093669
C7	H21	1.090759
C8	H23	1.090128
C8	H22	1.088389
C9	C12	1.394003
C9	C11	1.393792
C10	C13	1.522906
C10	H25	1.093673
C10	H24	1.092596
C11	C14	1.386638
C12	C15	1.382862
C12	H26	1.082439
C13	H29	1.091495
C13	H27	1.091144
C13	H28	1.089897
C14	C17	1.382945
C14	H30	1.080620
C15	C17	1.383386
C15	H31	1.080640
C16	H32	1.079440
C18	H33	1.078773

Total SCF energy

	Value	Units
Total Energy	-1589.14087958	Eh
Nuclear Repulsion	1578.09301282	Eh
Electronic Energy	-3167.23389240	Eh
One Electron Energy	-5312.96370728	Eh
Two Electron Energy	2145.72981488	Eh
Potential Energy	-3174.03064236	Eh
Kinetic Energy	1584.88976278	Eh
Virial Ratio	2.00268228
Dispersion correction	-0.018020652	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.55191	31.67818	-0.87373
y	5.39352	-4.34564	1.04788
z	8.48814	-8.60963	-0.12149
μ [Debye]			3.48163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.14087958	Eh
Final Single Point Energy	-1589.15890023
Nuclear Repulsion	1578.09301282	Eh
Dispersion correction	-0.018020652	Eh

Report data

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