penconazole_CONF22_octanol

Title:	penconazole_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207506
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_CONF22_octanol
Cl	-0.045985	-0.095560	2.305635
Cl	4.430513	1.186242	-0.305837
N	-1.316067	-1.844684	-0.620923
N	-0.151215	-2.250796	-1.127605
N	-0.809319	-3.624278	0.512064
C	-1.579976	0.613384	-0.318037
C	-2.280503	1.839577	-0.921743
C	-1.971894	-0.649112	-1.098059
C	-0.079633	0.766145	-0.281942
C	-3.777538	1.923098	-0.624574
C	0.691292	0.467429	0.838484
C	0.609353	1.189057	-1.417140
C	-4.098069	2.202756	0.837018
C	2.073098	0.594804	0.846853
C	1.985704	1.322909	-1.446212
C	-1.694605	-2.669689	0.358129
C	2.708561	1.023976	-0.303197
C	0.114046	-3.319255	-0.420708
H	-1.937002	0.490459	0.705715
H	-1.798805	2.743864	-0.539705
H	-2.129867	1.850633	-2.005262
H	-1.724483	-0.542482	-2.154172
H	-3.047135	-0.811351	-1.031903
H	-4.197969	2.724210	-1.237467
H	-4.287585	1.010611	-0.946444
H	0.055683	1.421796	-2.317909
H	-3.635662	3.134386	1.169855
H	-3.751649	1.409219	1.501470
H	-5.173977	2.297599	0.990506
H	2.639535	0.359524	1.737135
H	2.483504	1.653944	-2.347137
H	-2.608580	-2.540528	0.916721
H	1.003269	-3.906943	-0.589090

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	1.735819
Cl2	C17	1.729583
N3	C8	1.444701
N3	C16	1.335091
N3	N4	1.333617
N4	C18	1.308309
N5	C18	1.347481
N5	C16	1.310980
C6	C7	1.535822
C6	C8	1.534904
C6	C9	1.508532
C6	H19	1.091167
C7	C10	1.528528
C7	H21	1.093996
C7	H20	1.093490
C8	H22	1.089934
C8	H23	1.089422
C9	C12	1.393639
C9	C11	1.392448
C10	C13	1.522235
C10	H25	1.093792
C10	H24	1.092786
C11	C14	1.387690
C12	C15	1.383150
C12	H26	1.082637
C13	H27	1.092033
C13	H28	1.091423
C13	H29	1.090932
C14	C17	1.382251
C14	H30	1.081115
C15	C17	1.385051
C15	H31	1.081228
C16	H32	1.078915
C18	H33	1.079096

Solvation input


CPCM Dielectric	-0.02242430Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1589.16390781	Eh
Nuclear Repulsion	1578.46470717	Eh
Electronic Energy	-3167.62861498	Eh
One Electron Energy	-5314.17188688	Eh
Two Electron Energy	2146.54327190	Eh
Potential Energy	-3174.04998072	Eh
Kinetic Energy	1584.88607292	Eh
Virial Ratio	2.00269914
Dispersion correction	-0.017832827	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.57282	30.67432	-1.89850
y	8.86380	-7.35613	1.50767
z	-8.45559	7.52920	-0.92640
μ [Debye]			6.59673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.16390781	Eh
Final Single Point Energy	-1589.18174063
CPCM Dielectric	-0.0224243	Eh
Nuclear Repulsion	1578.46470717	Eh
Dispersion correction	-0.017832827	Eh

Report data

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