penconazole_CONF5_octanol

Title:	penconazole_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435289
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_CONF5_octanol
Cl	-0.129021	-0.557322	2.270848
Cl	4.113567	1.655675	-0.098882
N	-1.154372	-2.169359	-0.803875
N	-1.671222	-2.992223	0.109791
N	0.423915	-3.600020	-0.390582
C	-1.739011	0.181209	-0.307574
C	-2.644304	1.327823	-0.763197
C	-1.883817	-1.010058	-1.261854
C	-0.284566	0.573615	-0.203155
C	-2.621737	2.529733	0.171933
C	0.519690	0.270255	0.892473
C	0.337522	1.219042	-1.271890
C	-3.584098	3.621531	-0.268749
C	1.867893	0.599860	0.939491
C	1.678064	1.558602	-1.260751
C	0.097369	-2.536817	-1.086196
C	2.434665	1.244514	-0.143592
C	-0.693533	-3.834949	0.323978
H	-2.097144	-0.143177	0.671449
H	-2.385766	1.644343	-1.778928
H	-3.666280	0.941240	-0.824684
H	-1.522985	-0.755581	-2.259102
H	-2.931849	-1.292887	-1.355134
H	-2.874186	2.203446	1.185415
H	-1.610062	2.940660	0.227951
H	-0.241833	1.468222	-2.152401
H	-4.613865	3.259866	-0.297300
H	-3.337559	3.989861	-1.266665
H	-3.555298	4.474687	0.410446
H	2.462003	0.350728	1.807634
H	2.120965	2.059586	-2.110335
H	0.716812	-2.017433	-1.801043
H	-0.789987	-4.653700	1.020124

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	1.733675
Cl2	C17	1.729093
N3	C16	1.334761
N3	C8	1.444235
N3	N4	1.333801
N4	C18	1.308411
N5	C16	1.311835
N5	C18	1.347025
C6	C7	1.530317
C6	H19	1.091774
C6	C8	1.533211
C6	C9	1.510065
C7	H20	1.094868
C7	H21	1.094377
C7	C10	1.523012
C8	H22	1.090625
C8	H23	1.089525
C9	C12	1.394906
C9	C11	1.392572
C10	H24	1.094230
C10	H25	1.093383
C10	C13	1.520645
C11	C14	1.388705
C12	C15	1.382924
C12	H26	1.083071
C13	H28	1.091918
C13	H27	1.091804
C13	H29	1.090876
C14	C17	1.381983
C14	H30	1.081067
C15	C17	1.385330
C15	H31	1.081175
C16	H32	1.079109
C18	H33	1.079016

Solvation input


CPCM Dielectric	-0.02204426Eh
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	-1589.16742374	Eh
Nuclear Repulsion	1578.00982880	Eh
Electronic Energy	-3167.17725253	Eh
One Electron Energy	-5312.92620134	Eh
Two Electron Energy	2145.74894881	Eh
Potential Energy	-3174.05896208	Eh
Kinetic Energy	1584.89153835	Eh
Virial Ratio	2.00269790
Dispersion correction	-0.017942366	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.37860	27.28693	-1.09167
y	12.06095	-10.40793	1.65303
z	-11.00932	9.51683	-1.49249
μ [Debye]			6.30435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.16742374	Eh
Final Single Point Energy	-1589.1853661
CPCM Dielectric	-0.02204426	Eh
Nuclear Repulsion	1578.0098288	Eh
Dispersion correction	-0.017942366	Eh

Report data

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