flusilazole_CONF33_octanol

Title:	flusilazole_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437304
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15F2N3Si
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
flusilazole_CONF33_octanol
Si	-0.669308	0.436782	0.691783
F	5.002735	-0.260683	-1.084131
F	-3.636279	-4.754889	1.081713
N	-0.566046	2.559130	-1.089632
N	0.282152	2.375659	-2.099189
N	0.626287	4.372711	-1.150280
C	-1.473345	1.509313	-0.673419
C	1.114746	0.153751	0.201147
C	-1.598433	-1.188835	0.788577
C	-0.759363	1.372643	2.313352
C	2.128725	0.975398	0.696183
C	-2.898183	-1.320521	0.294389
C	1.462843	-0.817327	-0.740450
C	-1.014107	-2.307612	1.389054
C	3.442749	0.847482	0.269382
C	-3.595807	-2.516481	0.388025
C	2.769577	-0.970005	-1.177855
C	-1.690752	-3.513505	1.494783
C	-0.346964	3.747998	-0.525750
C	3.735570	-0.126182	-0.663973
C	-2.973811	-3.592679	0.988552
C	0.974155	3.488765	-2.102019
H	-1.721779	0.922837	-1.558038
H	-2.400143	1.970081	-0.327343
H	-0.268828	2.347048	2.269005
H	-1.799068	1.548065	2.597113
H	-0.289928	0.810411	3.123147
H	1.908293	1.738744	1.432643
H	-3.396774	-0.483378	-0.179793
H	0.706801	-1.476671	-1.151118
H	-0.006176	-2.253053	1.784137
H	4.221592	1.491785	0.656368
H	-4.601606	-2.607699	-0.001150
H	3.031282	-1.726238	-1.906703
H	-1.228734	-4.374891	1.959575
H	-0.919536	4.116240	0.311526
H	1.757250	3.668480	-2.822351

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Si1	C10	1.874415
Si1	C7	1.913263
Si1	C9	1.874906
Si1	C8	1.871812
F2	C20	1.341764
F3	C21	1.340998
N4	C19	1.333929
N4	C7	1.448634
N4	N5	1.331280
N5	C22	1.310680
N6	C19	1.314352
N6	C22	1.344686
C7	H24	1.091343
C7	H23	1.090057
C8	C13	1.396699
C8	C11	1.395822
C9	C12	1.396751
C9	C14	1.397738
C10	H26	1.091916
C10	H25	1.091813
C10	H27	1.091898
C11	C15	1.387509
C11	H28	1.083356
C12	H29	1.083628
C12	C16	1.387720
C13	C17	1.386430
C13	H30	1.083966
C14	C18	1.386797
C14	H31	1.083971
C15	H32	1.082350
C15	C20	1.380187
C16	C21	1.380476
C16	H33	1.082317
C17	H34	1.082403
C17	C20	1.381758
C18	C21	1.381586
C18	H35	1.082348
C19	H36	1.079107
C22	H37	1.079080

Solvation input


CPCM Dielectric	-0.02720192Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Si	2.4700
F	1.7300
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1272.30121160	Eh
Nuclear Repulsion	1869.06603671	Eh
Electronic Energy	-3141.36724831	Eh
One Electron Energy	-5456.29110372	Eh
Two Electron Energy	2314.92385541	Eh
Potential Energy	-2539.98410193	Eh
Kinetic Energy	1267.68289033	Eh
Virial Ratio	2.00364312
Dispersion correction	-0.018759770	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.85563	4.35647	-1.49916
y	9.93810	-10.27571	-0.33760
z	5.73750	-4.59782	1.13968
μ [Debye]			4.86297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.3012116	Eh
Final Single Point Energy	-1272.31997137
CPCM Dielectric	-0.02720192	Eh
Nuclear Repulsion	1869.06603671	Eh
Dispersion correction	-0.018759770	Eh

Report data

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