penconazole_CONF28_octanol

Title:	penconazole_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435295
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H15Cl2N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
penconazole_CONF28_octanol
Cl	-0.150002	0.544112	2.851897
Cl	4.126969	1.576093	-0.178841
N	-1.311726	-2.227622	-0.869028
N	-0.581733	-2.536060	-1.941672
N	-0.259458	-4.045390	-0.322343
C	-1.677985	-0.048100	0.246359
C	-2.595677	1.186530	0.278435
C	-2.134043	-1.035169	-0.827792
C	-0.221810	0.335195	0.137158
C	-2.563148	2.079893	-0.955239
C	0.545091	0.633483	1.263493
C	0.419560	0.450934	-1.095200
C	-3.489179	3.277911	-0.805943
C	1.876344	1.013765	1.184325
C	1.745735	0.831330	-1.211526
C	-1.109772	-3.134142	0.088710
C	2.466501	1.107028	-0.062977
C	0.030050	-3.631898	-1.570286
H	-1.821382	-0.552712	1.205156
H	-3.620275	0.840378	0.449219
H	-2.332410	1.781913	1.157038
H	-2.116522	-0.613787	-1.830221
H	-3.166156	-1.322593	-0.623115
H	-1.545309	2.435397	-1.135128
H	-2.853684	1.516370	-1.846193
H	-0.121733	0.238903	-2.006645
H	-4.525442	2.967297	-0.658708
H	-3.460631	3.913686	-1.691895
H	-3.206508	3.894923	0.049373
H	2.438728	1.231646	2.081536
H	2.204181	0.906830	-2.187664
H	-1.597202	-3.097723	1.050716
H	0.712818	-4.151894	-2.224350

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	1.736136
Cl2	C17	1.729335
N3	C16	1.334101
N3	N4	1.333637
N3	C8	1.449086
N4	C18	1.308842
N5	C16	1.312391
N5	C18	1.346162
C6	C7	1.538668
C6	C8	1.528429
C6	H19	1.092926
C6	C9	1.509730
C7	H20	1.094892
C7	H21	1.093496
C7	C10	1.523518
C8	H22	1.087536
C8	H23	1.090762
C9	C12	1.394079
C9	C11	1.394899
C10	H25	1.093512
C10	C13	1.521535
C10	H24	1.093041
C11	C14	1.386765
C12	H26	1.081058
C12	C15	1.384548
C13	H29	1.091866
C13	H27	1.091788
C13	H28	1.090842
C14	C17	1.383020
C14	H30	1.081081
C15	C17	1.383719
C15	H31	1.081073
C16	H32	1.079060
C18	H33	1.079059

Solvation input


CPCM Dielectric	-0.02075000Eh
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	-1589.16473328	Eh
Nuclear Repulsion	1558.30460946	Eh
Electronic Energy	-3147.46934274	Eh
One Electron Energy	-5273.37864110	Eh
Two Electron Energy	2125.90929836	Eh
Potential Energy	-3174.04769043	Eh
Kinetic Energy	1584.88295715	Eh
Virial Ratio	2.00270164
Dispersion correction	-0.017169800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.01782	27.23379	-1.78403
y	6.52972	-5.45661	1.07310
z	-11.41282	11.27180	-0.14102
μ [Debye]			5.30390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.16473328	Eh
Final Single Point Energy	-1589.18190308
CPCM Dielectric	-0.02075	Eh
Nuclear Repulsion	1558.30460946	Eh
Dispersion correction	-0.017169800	Eh

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