flusilazole_CONF10_octanol

Title:	flusilazole_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209129
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H15F2N3Si
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
flusilazole_CONF10_octanol
Si	-0.591735	0.442147	0.814762
F	4.907581	-0.391628	-1.399337
F	-3.743893	-4.660590	0.915307
N	-0.546800	2.627379	-0.898861
N	0.157972	3.367899	-0.045234
N	0.711119	3.874303	-2.152298
C	-1.459600	1.611756	-0.426770
C	1.134282	0.140525	0.156388
C	-1.571903	-1.161652	0.811047
C	-0.563420	1.176062	2.535382
C	2.266501	0.558938	0.855690
C	-2.968575	-1.148334	0.757111
C	1.322148	-0.462425	-1.090158
C	-0.938223	-2.402699	0.902310
C	3.544237	0.382294	0.343706
C	-3.711378	-2.319407	0.790746
C	2.587961	-0.647842	-1.625061
C	-1.658719	-3.588396	0.938966
C	-0.205994	2.932676	-2.149511
C	3.677530	-0.218210	-0.892014
C	-3.036494	-3.521135	0.882206
C	0.895124	4.104280	-0.840925
H	-1.805342	1.049253	-1.295242
H	-2.339711	2.091149	0.008910
H	-0.092524	0.497355	3.249484
H	-0.035260	2.129524	2.567457
H	-1.582207	1.354883	2.886812
H	2.166583	1.036411	1.822664
H	-3.508620	-0.210684	0.687626
H	0.470634	-0.803995	-1.668247
H	0.142927	-2.462175	0.944376
H	4.417048	0.708720	0.894260
H	-4.792566	-2.297003	0.747062
H	2.724446	-1.115634	-2.591448
H	-1.156703	-4.544745	1.008630
H	-0.644245	2.453197	-3.010733
H	1.593194	4.832597	-0.457471

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	C7	1.913786
Si1	C9	1.879605
Si1	C8	1.871782
Si1	C10	1.870820
F2	C20	1.341818
F3	C21	1.341591
N4	C7	1.444840
N4	N5	1.331823
N4	C19	1.331721
N5	C22	1.311020
N6	C22	1.344041
N6	C19	1.314445
C7	H24	1.092808
C7	H23	1.090959
C8	C13	1.397397
C8	C11	1.394996
C9	C12	1.397776
C9	C14	1.396452
C10	H27	1.092432
C10	H25	1.091938
C10	H26	1.090446
C11	C15	1.387782
C11	H28	1.083053
C12	C16	1.387191
C12	H29	1.084281
C13	C17	1.386645
C13	H30	1.084404
C14	C18	1.387925
C14	H31	1.083602
C15	C20	1.380354
C15	H32	1.082341
C16	C21	1.381298
C16	H33	1.082302
C17	C20	1.381703
C17	H34	1.082294
C18	C21	1.380583
C18	H35	1.082348
C19	H36	1.078734
C22	H37	1.079252

Solvation input


CPCM Dielectric	-0.02572905Eh
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	-1272.30305496	Eh
Nuclear Repulsion	1868.35730739	Eh
Electronic Energy	-3140.66036235	Eh
One Electron Energy	-5454.92787567	Eh
Two Electron Energy	2314.26751331	Eh
Potential Energy	-2539.99447073	Eh
Kinetic Energy	1267.69141577	Eh
Virial Ratio	2.00363782
Dispersion correction	-0.018488212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.10535	3.79567	-1.30968
y	8.95882	-9.55905	-0.60023
z	5.83762	-5.42958	0.40804
μ [Debye]			3.80594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.30305496	Eh
Final Single Point Energy	-1272.32154317
CPCM Dielectric	-0.02572905	Eh
Nuclear Repulsion	1868.35730739	Eh
Dispersion correction	-0.018488212	Eh

Report data

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