penconazole_CONF8_gas

Title:	penconazole_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466718
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_CONF8_gas
Cl	0.218028	0.440908	-2.276145
Cl	4.068344	-2.111925	0.381527
N	-2.384490	-0.544765	0.106323
N	-1.903394	-1.488368	-0.710040
N	-2.916739	-2.506801	0.922492
C	-0.855309	1.373425	0.588135
C	-0.529751	2.808454	0.145272
C	-2.145181	0.884859	-0.089532
C	0.335909	0.449578	0.461118
C	-1.618207	3.828310	0.467647
C	0.924464	0.031369	-0.730480
C	0.963389	0.024821	1.632244
C	-1.174697	5.246609	0.139677
C	2.063929	-0.753636	-0.771715
C	2.103113	-0.758444	1.630408
C	-2.990054	-1.198099	1.089333
C	2.654692	-1.145434	0.419397
C	-2.238647	-2.665236	-0.195485
H	-1.080537	1.418696	1.658848
H	0.393079	3.100263	0.651830
H	-0.307468	2.831175	-0.924073
H	-2.161551	1.079667	-1.159955
H	-3.008596	1.393819	0.335410
H	-2.533846	3.609685	-0.091100
H	-1.880563	3.763492	1.528401
H	0.551496	0.332907	2.585421
H	-0.932385	5.352214	-0.918231
H	-0.289795	5.527087	0.711199
H	-1.957672	5.966988	0.370689
H	2.493136	-1.047974	-1.719401
H	2.561535	-1.058990	2.561923
H	-3.482134	-0.691219	1.905455
H	-1.979607	-3.604688	-0.658857
H	-1.367258	-1.240833	-1.539094

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	1.748100
Cl2	C17	1.712878
N3	C8	1.462687
N3	C16	1.326598
N3	N4	1.337269
N4	H34	1.017863
N4	C18	1.327471
N5	C16	1.321330
N5	C18	1.317112
C6	C9	1.512821
C6	C7	1.536693
C6	C8	1.536782
C6	H19	1.095081
C7	H21	1.092440
C7	H20	1.092414
C7	C10	1.526030
C8	H22	1.088128
C8	H23	1.088624
C9	C12	1.394878
C9	C11	1.393270
C10	H25	1.094637
C10	C13	1.521788
C10	H24	1.094710
C11	C14	1.384310
C12	H26	1.083106
C12	C15	1.382924
C13	H27	1.090430
C13	H29	1.088743
C13	H28	1.090118
C14	C17	1.386093
C14	H30	1.081186
C15	C17	1.385838
C15	H31	1.080832
C16	H32	1.079410
C18	H33	1.079067

Total SCF energy

	Value	Units
Total Energy	-1589.50327467	Eh
Nuclear Repulsion	1590.44345203	Eh
Electronic Energy	-3179.94672670	Eh
One Electron Energy	-5317.07791794	Eh
Two Electron Energy	2137.13119124	Eh
Potential Energy	-3174.73739683	Eh
Kinetic Energy	1585.23412216	Eh
Virial Ratio	2.00269307

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-20.10170	17.31008	-2.79162
y	27.22298	-27.50967	-0.28669
z	7.51039	-7.50295	0.00744
μ [Debye]			7.13308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.50327467	Eh
Dispersion correction	-0.01787708	Eh
Final Single Point Energy	-1589.52115176	Eh
Nuclear Repulsion	1590.44345203	Eh

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