penconazole_CONF17_octanol

Title:	penconazole_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207511
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_CONF17_octanol
Cl	-0.333500	0.937632	2.910903
Cl	4.058698	1.520888	-0.073800
N	-1.198261	-2.354908	-0.392363
N	-1.816969	-2.630498	-1.542420
N	0.250559	-3.490716	-1.544230
C	-1.766345	-0.030586	0.338833
C	-2.659388	0.382034	-0.836460
C	-1.815525	-1.540439	0.627597
C	-0.323829	0.404831	0.238410
C	-3.054696	1.857403	-0.845243
C	0.410276	0.829464	1.345324
C	0.370081	0.321186	-0.967830
C	-1.931828	2.853621	-1.097762
C	1.749733	1.181039	1.265181
C	1.708143	0.655183	-1.083139
C	0.033485	-2.869798	-0.408820
C	2.387881	1.089449	0.041620
C	-0.912989	-3.313774	-2.198998
H	-2.207235	0.421527	1.230884
H	-2.216720	0.110391	-1.796847
H	-3.578240	-0.206280	-0.766979
H	-2.849887	-1.864214	0.741147
H	-1.304540	-1.756641	1.566224
H	-3.816419	1.988471	-1.618632
H	-3.547674	2.100251	0.101452
H	-0.145261	-0.007808	-1.860102
H	-1.208458	2.886356	-0.282984
H	-2.336312	3.861815	-1.206645
H	-1.385797	2.621439	-2.014222
H	2.281891	1.517259	2.144035
H	2.206930	0.576106	-2.038986
H	0.720767	-2.774728	0.417383
H	-1.102533	-3.702803	-3.187287

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	1.736646
Cl2	C17	1.729477
N3	C8	1.443847
N3	C16	1.335133
N3	N4	1.334684
N4	C18	1.309634
N5	C18	1.346801
N5	C16	1.312180
C6	C8	1.538005
C6	C7	1.532676
C6	C9	1.510141
C6	H19	1.092952
C7	C10	1.527436
C7	H21	1.093266
C7	H20	1.091828
C8	H23	1.090353
C8	H22	1.089784
C9	C11	1.394447
C9	C12	1.394103
C10	C13	1.522185
C10	H25	1.094639
C10	H24	1.093404
C11	C14	1.387146
C12	C15	1.383929
C12	H26	1.081649
C13	H29	1.091768
C13	H28	1.091750
C13	H27	1.090045
C14	C17	1.383012
C14	H30	1.081027
C15	C17	1.384093
C15	H31	1.081057
C16	H32	1.078891
C18	H33	1.078882

Solvation input


CPCM Dielectric	-0.01882140Eh
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	-1589.16322003	Eh
Nuclear Repulsion	1583.99191230	Eh
Electronic Energy	-3173.15513233	Eh
One Electron Energy	-5324.62706090	Eh
Two Electron Energy	2151.47192857	Eh
Potential Energy	-3174.04695811	Eh
Kinetic Energy	1584.88373808	Eh
Virial Ratio	2.00270019
Dispersion correction	-0.018968383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.35705	23.41191	-0.94514
y	2.22396	-1.64142	0.58253
z	-11.87673	12.55890	0.68217
μ [Debye]			3.31214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.16322003	Eh
Final Single Point Energy	-1589.18218841
CPCM Dielectric	-0.0188214	Eh
Nuclear Repulsion	1583.9919123	Eh
Dispersion correction	-0.018968383	Eh

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