penconazole_CONF13_gas

Title:	penconazole_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207547
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_CONF13_gas
Cl	0.166555	0.600833	3.029454
Cl	4.148364	1.427201	-0.435323
N	-1.301714	-2.211970	-0.285869
N	-0.039638	-2.645307	-0.325507
N	-1.125296	-3.242533	-2.193400
C	-1.650180	0.098512	0.592007
C	-2.625133	0.612477	-0.467951
C	-1.780431	-1.416994	0.817456
C	-0.207620	0.465518	0.339188
C	-2.679307	2.132563	-0.564616
C	0.690168	0.696054	1.378644
C	0.309130	0.527516	-0.951919
C	-3.705831	2.611180	-1.580553
C	2.025372	0.993855	1.157120
C	1.636435	0.818333	-1.208033
C	-1.935324	-2.576305	-1.411229
C	2.489336	1.055186	-0.144081
C	0.022835	-3.254799	-1.483972
H	-1.955876	0.551297	1.539699
H	-2.402900	0.191132	-1.453160
H	-3.623649	0.241495	-0.211006
H	-2.827443	-1.670181	0.996345
H	-1.214116	-1.718545	1.696977
H	-2.915385	2.546011	0.420355
H	-1.694226	2.525916	-0.825807
H	-0.341140	0.335700	-1.795341
H	-3.731475	3.699098	-1.636811
H	-4.710532	2.271754	-1.323313
H	-3.479451	2.236817	-2.580206
H	2.691491	1.170248	1.989331
H	2.002909	0.855536	-2.223973
H	-2.972889	-2.350495	-1.605775
H	0.926433	-3.734258	-1.825936

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	1.734477
Cl2	C17	1.724990
N3	C8	1.441694
N3	C16	1.341878
N3	N4	1.334986
N4	C18	1.310505
N5	C18	1.349683
N5	C16	1.308356
C6	C8	1.537710
C6	C7	1.529119
C6	C9	1.509831
C6	H19	1.093885
C7	C10	1.524120
C7	H21	1.095757
C7	H20	1.094329
C8	H22	1.091943
C8	H23	1.088670
C9	C11	1.392709
C9	C12	1.392060
C10	C13	1.521497
C10	H24	1.094002
C10	H25	1.092397
C11	C14	1.385831
C12	C15	1.382717
C12	H26	1.082130
C13	H28	1.091241
C13	H29	1.091193
C13	H27	1.089673
C14	C17	1.382804
C14	H30	1.080465
C15	C17	1.384028
C15	H31	1.080658
C16	H32	1.079527
C18	H33	1.078568

Total SCF energy

	Value	Units
Total Energy	-1589.14157152	Eh
Nuclear Repulsion	1568.65110265	Eh
Electronic Energy	-3157.79267417	Eh
One Electron Energy	-5294.17123664	Eh
Two Electron Energy	2136.37856247	Eh
Potential Energy	-3174.02741002	Eh
Kinetic Energy	1584.88583850	Eh
Virial Ratio	2.00268520
Dispersion correction	-0.017764910	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.54938	29.34282	-1.20655
y	3.98921	-3.32705	0.66217
z	-11.84567	12.12178	0.27612
μ [Debye]			3.56801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.14157152	Eh
Final Single Point Energy	-1589.15933643
Nuclear Repulsion	1568.65110265	Eh
Dispersion correction	-0.017764910	Eh

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