penconazole_CONF69_gas

Title:	penconazole_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466717
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_CONF69_gas
Cl	0.512770	0.658936	2.774694
Cl	4.129131	-1.554794	-0.470657
N	-2.499435	-0.839030	-0.165971
N	-1.661121	-1.854109	-0.407460
N	-3.415304	-2.160208	-1.655520
C	-1.168632	1.240401	0.272842
C	-1.684154	2.028156	-0.932646
C	-2.210993	0.237169	0.782451
C	0.172061	0.566399	0.079425
C	-0.788140	3.192889	-1.353869
C	0.991735	0.243989	1.165630
C	0.639005	0.202893	-1.184119
C	-0.519858	4.195444	-0.240864
C	2.205160	-0.408559	1.008629
C	1.846619	-0.447968	-1.369468
C	-3.555189	-1.058520	-0.938579
C	2.629259	-0.753048	-0.265260
C	-2.235964	-2.635241	-1.315462
H	-1.074656	1.944729	1.104217
H	-1.856828	1.371444	-1.792048
H	-2.667143	2.431296	-0.666388
H	-3.165130	0.731755	0.962444
H	-1.903061	-0.223194	1.721807
H	0.161129	2.822806	-1.746429
H	-1.277944	3.698886	-2.187856
H	0.053924	0.445823	-2.061596
H	0.011963	5.063232	-0.627076
H	0.098345	3.778612	0.555520
H	-1.447013	4.556968	0.207122
H	2.817479	-0.633664	1.870705
H	2.183989	-0.701352	-2.364825
H	-4.411864	-0.402139	-0.948371
H	-1.772300	-3.531265	-1.698548
H	-0.737120	-1.886478	0.008931

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	1.729357
Cl2	C17	1.713068
N3	C8	1.463184
N3	C16	1.326543
N3	N4	1.338459
N4	C18	1.328563
N4	H34	1.014005
N5	C16	1.321850
N5	C18	1.316107
C6	C8	1.533849
C6	H19	1.093661
C6	C7	1.529550
C6	C9	1.512993
C7	C10	1.528683
C7	H21	1.095300
C7	H20	1.095289
C8	H22	1.089674
C8	H23	1.090480
C9	C11	1.398447
C9	C12	1.395248
C10	C13	1.521799
C10	H24	1.091868
C10	H25	1.091547
C11	C14	1.386675
C12	C15	1.384307
C12	H26	1.082266
C13	H28	1.090941
C13	H27	1.088600
C13	H29	1.091333
C14	C17	1.386119
C14	H30	1.081102
C15	C17	1.387398
C15	H31	1.081091
C16	H32	1.079270
C18	H33	1.079166

Total SCF energy

	Value	Units
Total Energy	-1589.50185294	Eh
Nuclear Repulsion	1598.54667423	Eh
Electronic Energy	-3188.04852717	Eh
One Electron Energy	-5333.17341365	Eh
Two Electron Energy	2145.12488648	Eh
Potential Energy	-3174.73317651	Eh
Kinetic Energy	1585.23132357	Eh
Virial Ratio	2.00269395

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-20.29542	17.47868	-2.81674
y	19.47415	-20.46314	-0.98899
z	-9.91250	9.42943	-0.48307
μ [Debye]			7.68677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.50185294	Eh
Dispersion correction	-0.01906856	Eh
Final Single Point Energy	-1589.5209215	Eh
Nuclear Repulsion	1598.54667423	Eh

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