penconazole_CONF26_water

Title:	penconazole_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466756
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_CONF26_water
Cl	0.034844	-0.691896	2.909957
Cl	-4.331491	0.220761	-0.033011
N	1.915408	1.582135	-0.553036
N	2.577719	1.674264	-1.720490
N	0.848145	2.996829	-1.705372
C	1.617323	-0.758984	0.256564
C	2.221373	-1.539214	-0.911953
C	2.282316	0.610992	0.464257
C	0.118945	-0.590918	0.192149
C	1.672742	-2.955437	-1.062991
C	-0.672990	-0.505374	1.336880
C	-0.531241	-0.411689	-1.028229
C	1.827295	-3.816260	0.182111
C	-2.036696	-0.259736	1.285082
C	-1.890518	-0.163739	-1.117252
C	0.862752	2.368667	-0.537445
C	-2.633039	-0.090058	0.048103
C	1.913930	2.546159	-2.410139
H	1.870025	-1.303294	1.168899
H	2.096573	-1.003178	-1.855248
H	3.300126	-1.591210	-0.739138
H	3.366389	0.519978	0.453361
H	1.992134	1.036994	1.422979
H	0.619869	-2.922519	-1.354842
H	2.197255	-3.429473	-1.895968
H	0.037066	-0.461101	-1.948196
H	1.512335	-4.841802	-0.013464
H	1.224903	-3.450242	1.015360
H	2.866308	-3.849111	0.516226
H	-2.619420	-0.200844	2.193921
H	-2.355623	-0.028631	-2.083752
H	0.161957	2.498068	0.271681
H	2.164907	2.882556	-3.401606
H	0.166690	3.689027	-1.996906

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	1.735048
Cl2	C17	1.728562
N3	C8	1.453487
N3	N4	1.345397
N3	C16	1.314139
N4	C18	1.294771
N5	C16	1.326218
N5	H34	1.014155
N5	C18	1.354879
C6	C8	1.536941
C6	H19	1.092010
C6	C7	1.529401
C6	C9	1.509149
C7	H21	1.093744
C7	H20	1.092115
C7	C10	1.526269
C8	H22	1.087941
C8	H23	1.088500
C9	C12	1.394341
C9	C11	1.394592
C10	H25	1.092554
C10	C13	1.521572
C10	H24	1.093070
C11	C14	1.386620
C12	H26	1.082476
C12	C15	1.384572
C13	H27	1.090498
C13	H29	1.091907
C13	H28	1.091398
C14	H30	1.081214
C14	C17	1.383666
C15	H31	1.081064
C15	C17	1.383770
C16	H32	1.078213
C18	H33	1.076643

Solvation input


CPCM Dielectric	-0.11409577Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1589.60987625	Eh
Nuclear Repulsion	1608.71325418	Eh
Electronic Energy	-3198.32313043	Eh
One Electron Energy	-5353.78774545	Eh
Two Electron Energy	2155.46461502	Eh
Potential Energy	-3174.83261902	Eh
Kinetic Energy	1585.22274277	Eh
Virial Ratio	2.00276752

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	23.32081	-21.20309	2.11772
y	-10.64939	15.23542	4.58604
z	-11.54581	9.15219	-2.39361
μ [Debye]			14.20814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.60987625	Eh
Dispersion correction	-0.01945225	Eh
Final Single Point Energy	-1589.6293285	Eh
CPCM Dielectric	-0.11409577	Eh
Nuclear Repulsion	1608.71325418	Eh

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