penconazole_CONF1_octanol

Title:	penconazole_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207519
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_CONF1_octanol
Cl	-0.242167	-0.188146	2.469813
Cl	4.087866	1.378759	-0.232397
N	-1.171778	-2.150256	-0.751212
N	-0.065336	-2.377618	-1.461124
N	-0.142605	-3.734284	0.316796
C	-1.827592	0.173856	-0.205640
C	-2.698011	1.334199	-0.692751
C	-2.067622	-1.064615	-1.080114
C	-0.357403	0.512093	-0.165599
C	-2.612919	2.569091	0.194541
C	0.436887	0.355140	0.966477
C	0.284183	0.957337	-1.320350
C	-3.518349	3.691956	-0.288258
C	1.800311	0.618191	0.961437
C	1.637915	1.233481	-1.360686
C	-1.201942	-2.960909	0.309172
C	2.388499	1.054825	-0.210001
C	0.518697	-3.334978	-0.786620
H	-2.161119	-0.074990	0.803453
H	-2.434070	1.599616	-1.721419
H	-3.736008	0.988605	-0.729316
H	-1.921797	-0.839112	-2.135696
H	-3.094919	-1.407119	-0.956533
H	-2.878336	2.297325	1.220517
H	-1.580973	2.928641	0.232175
H	-0.290621	1.089873	-2.228594
H	-4.565692	3.383926	-0.301543
H	-3.255691	4.006774	-1.300207
H	-3.442689	4.568568	0.356459
H	2.387849	0.481996	1.858661
H	2.098764	1.575623	-2.276935
H	-2.003104	-2.955713	1.031517
H	1.455061	-3.765798	-1.105762

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	1.736748
Cl2	C17	1.730111
N3	C8	1.445451
N3	C16	1.335096
N3	N4	1.334122
N4	C18	1.308659
N5	C18	1.346957
N5	C16	1.311626
C6	C8	1.534969
C6	C7	1.530131
C6	C9	1.509127
C6	H19	1.091528
C7	C10	1.522986
C7	H20	1.094655
C7	H21	1.094628
C8	H23	1.089918
C8	H22	1.089206
C9	C12	1.394032
C9	C11	1.391807
C10	C13	1.521093
C10	H24	1.094043
C10	H25	1.093437
C11	C14	1.388577
C12	C15	1.382199
C12	H26	1.082992
C13	H28	1.091852
C13	H27	1.091781
C13	H29	1.090795
C14	C17	1.381623
C14	H30	1.081092
C15	C17	1.385413
C15	H31	1.081182
C16	H32	1.078735
C18	H33	1.078997

Solvation input


CPCM Dielectric	-0.02224904Eh
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	-1589.16611420	Eh
Nuclear Repulsion	1582.88688373	Eh
Electronic Energy	-3172.05299793	Eh
One Electron Energy	-5322.96810221	Eh
Two Electron Energy	2150.91510428	Eh
Potential Energy	-3174.05841406	Eh
Kinetic Energy	1584.89229986	Eh
Virial Ratio	2.00269660
Dispersion correction	-0.018072199	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.20958	27.16856	-2.04102
y	11.28820	-10.09821	1.18999
z	-9.86968	9.20999	-0.65969
μ [Debye]			6.23495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.1661142	Eh
Final Single Point Energy	-1589.1841864
CPCM Dielectric	-0.02224904	Eh
Nuclear Repulsion	1582.88688373	Eh
Dispersion correction	-0.018072199	Eh

Report data

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