penconazole_CONF19_octanol

Title:	penconazole_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207509
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_CONF19_octanol
Cl	-0.130022	0.227126	2.478999
Cl	4.423131	0.856694	-0.238333
N	-1.326711	-1.761346	-0.708650
N	-0.328420	-2.206218	-1.472860
N	-0.501155	-3.445554	0.382307
C	-1.611129	0.655239	-0.243427
C	-2.229896	1.944177	-0.798283
C	-2.063730	-0.565765	-1.056257
C	-0.104668	0.732693	-0.202497
C	-3.756224	1.993003	-0.765576
C	0.643542	0.536897	0.955105
C	0.612256	0.968634	-1.374614
C	-4.352104	1.862557	0.628550
C	2.031528	0.574680	0.959828
C	1.993382	1.015940	-1.406865
C	-1.414817	-2.503994	0.396487
C	2.693909	0.814237	-0.228976
C	0.135102	-3.216440	-0.782332
H	-1.975382	0.521533	0.776331
H	-1.837800	2.785779	-0.220332
H	-1.892904	2.097569	-1.827604
H	-1.920184	-0.405300	-2.124304
H	-3.124542	-0.757276	-0.897114
H	-4.064201	2.948930	-1.196502
H	-4.179470	1.227770	-1.422303
H	0.076318	1.115874	-2.303815
H	-5.430689	2.024238	0.608253
H	-3.923599	2.597178	1.313671
H	-4.189196	0.874827	1.063881
H	2.580559	0.416017	1.877448
H	2.511436	1.200130	-2.337699
H	-2.149288	-2.331078	1.167679
H	0.961152	-3.814521	-1.134941

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	1.736840
Cl2	C17	1.729768
N3	C8	1.446873
N3	C16	1.334397
N3	N4	1.333609
N4	C18	1.308522
N5	C18	1.346737
N5	C16	1.312065
C6	C8	1.535054
C6	C7	1.533655
C6	C9	1.509006
C6	H19	1.091084
C7	C10	1.527459
C7	H21	1.093890
C7	H20	1.093646
C8	H23	1.089644
C8	H22	1.089531
C9	C12	1.394097
C9	C11	1.392191
C10	C13	1.521735
C10	H25	1.093622
C10	H24	1.092860
C11	C14	1.388508
C12	C15	1.382312
C12	H26	1.082739
C13	H28	1.092097
C13	H29	1.091633
C13	H27	1.090825
C14	C17	1.381807
C14	H30	1.081034
C15	C17	1.385224
C15	H31	1.081091
C16	H32	1.078928
C18	H33	1.079070

Solvation input


CPCM Dielectric	-0.02130603Eh
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	-1589.16327845	Eh
Nuclear Repulsion	1582.88501149	Eh
Electronic Energy	-3172.04828995	Eh
One Electron Energy	-5322.88631946	Eh
Two Electron Energy	2150.83802951	Eh
Potential Energy	-3174.05406139	Eh
Kinetic Energy	1584.89078293	Eh
Virial Ratio	2.00269577
Dispersion correction	-0.018211096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.72923	30.88852	-1.84070
y	8.23770	-6.76055	1.47715
z	-9.28145	8.53271	-0.74874
μ [Debye]			6.29359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.16327845	Eh
Final Single Point Energy	-1589.18148955
CPCM Dielectric	-0.02130603	Eh
Nuclear Repulsion	1582.88501149	Eh
Dispersion correction	-0.018211096	Eh

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