penconazole_CONF12_octanol

Title:	penconazole_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207516
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_CONF12_octanol
Cl	-0.320300	-0.387300	2.254008
Cl	3.980290	1.737177	-0.093769
N	-1.109339	-2.200097	-0.824165
N	-1.612390	-3.016615	0.103686
N	0.537776	-3.504736	-0.280062
C	-1.832349	0.132608	-0.435763
C	-2.779229	1.211837	-0.971576
C	-1.886975	-1.101708	-1.348552
C	-0.394447	0.573001	-0.295977
C	-3.124836	2.324656	0.015315
C	0.371686	0.352302	0.845741
C	0.259085	1.161075	-1.378405
C	-1.991700	3.271129	0.385187
C	1.711465	0.708283	0.923526
C	1.592349	1.525608	-1.337612
C	0.174911	-2.496201	-1.036734
C	2.309910	1.294481	-0.175594
C	-0.592876	-3.782337	0.397204
H	-2.214218	-0.177834	0.539069
H	-2.390543	1.643178	-1.898379
H	-3.713444	0.714753	-1.248115
H	-1.515826	-0.866913	-2.346770
H	-2.914824	-1.447031	-1.452744
H	-3.936557	2.910384	-0.423778
H	-3.537824	1.877774	0.924748
H	-0.288122	1.342275	-2.295010
H	-1.207691	2.782536	0.962675
H	-2.370058	4.094636	0.992916
H	-1.525678	3.706964	-0.500630
H	2.275093	0.524045	1.827406
H	2.059746	1.980092	-2.200010
H	0.790709	-1.967287	-1.747267
H	-0.668775	-4.575605	1.124503

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	1.734668
Cl2	C17	1.729984
N3	C8	1.444354
N3	C16	1.334976
N3	N4	1.334417
N4	C18	1.308393
N5	C18	1.346895
N5	C16	1.312009
C6	C8	1.536133
C6	C7	1.532453
C6	C9	1.510314
C6	H19	1.092014
C7	C10	1.527012
C7	H21	1.093766
C7	H20	1.093662
C8	H22	1.090559
C8	H23	1.089301
C9	C12	1.394484
C9	C11	1.392547
C10	C13	1.522043
C10	H25	1.094226
C10	H24	1.093056
C11	C14	1.388445
C12	C15	1.382802
C12	H26	1.082790
C13	H29	1.091696
C13	H28	1.091171
C13	H27	1.089443
C14	C17	1.381966
C14	H30	1.081027
C15	C17	1.385135
C15	H31	1.081086
C16	H32	1.078802
C18	H33	1.078888

Solvation input


CPCM Dielectric	-0.02199293Eh
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	-1589.16392317	Eh
Nuclear Repulsion	1600.53839608	Eh
Electronic Energy	-3189.70231926	Eh
One Electron Energy	-5358.03576976	Eh
Two Electron Energy	2168.33345050	Eh
Potential Energy	-3174.05455998	Eh
Kinetic Energy	1584.89063681	Eh
Virial Ratio	2.00269627
Dispersion correction	-0.019218336	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.91794	23.74561	-1.17233
y	9.88700	-8.34670	1.54030
z	-10.23848	8.61161	-1.62687
μ [Debye]			6.42707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.16392317	Eh
Final Single Point Energy	-1589.18314151
CPCM Dielectric	-0.02199293	Eh
Nuclear Repulsion	1600.53839608	Eh
Dispersion correction	-0.019218336	Eh

Report data

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