flusilazole_CONF16_water

Title:	flusilazole_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437289
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_CONF16_water
Si	0.285407	0.572332	1.265181
F	5.516479	-0.899489	-1.258213
F	-4.125185	-3.240173	-0.117729
N	-1.108076	2.312678	-0.440096
N	-0.697792	1.678724	-1.537562
N	-2.723274	2.574639	-1.871714
C	-0.323078	2.312245	0.772230
C	1.903576	0.128655	0.429822
C	-1.070913	-0.641983	0.813444
C	0.538998	0.597280	3.123410
C	2.469613	0.898898	-0.587150
C	-0.839464	-1.773018	0.031255
C	2.606044	-1.002652	0.856428
C	-2.373789	-0.415871	1.265809
C	3.687976	0.564230	-1.160999
C	-1.859897	-2.658713	-0.286656
C	3.821126	-1.363230	0.292996
C	-3.411822	-1.282255	0.957377
C	-2.314443	2.831705	-0.649191
C	4.339181	-0.565450	-0.708153
C	-3.129290	-2.392058	0.184960
C	-1.693321	1.868768	-2.366414
H	-0.955548	2.699180	1.572703
H	0.506482	3.017098	0.678780
H	1.243976	1.377210	3.417011
H	-0.398644	0.783085	3.650926
H	0.932874	-0.353710	3.486455
H	1.959695	1.779049	-0.954734
H	0.153628	-1.981027	-0.347911
H	2.209359	-1.629281	1.647041
H	-2.602210	0.451225	1.875693
H	4.119565	1.170721	-1.946168
H	-1.670652	-3.535779	-0.891398
H	4.353926	-2.242880	0.628958
H	-4.418078	-1.098867	1.310322
H	-2.849648	3.389590	0.101808
H	-1.673508	1.476007	-3.370656

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	1.908023
Si1	C10	1.875619
Si1	C8	1.874339
Si1	C9	1.875695
F2	C20	1.341707
F3	C21	1.342657
N4	C19	1.329824
N4	N5	1.332165
N4	C7	1.444284
N5	C22	1.309271
N6	C19	1.314454
N6	C22	1.343051
C7	H24	1.092575
C7	H23	1.091098
C8	C13	1.398324
C8	C11	1.395673
C9	C14	1.397586
C9	C12	1.394499
C10	H26	1.091773
C10	H25	1.091552
C10	H27	1.091477
C11	C15	1.387701
C11	H28	1.081573
C12	C16	1.388095
C12	H29	1.083174
C13	H30	1.084017
C13	C17	1.387046
C14	H31	1.084431
C14	C18	1.386818
C15	H32	1.081938
C15	C20	1.380331
C16	C21	1.380176
C16	H33	1.082022
C17	C20	1.380990
C17	H34	1.081911
C18	C21	1.381345
C18	H35	1.082013
C19	H36	1.077812
C22	H37	1.078497

Solvation input


CPCM Dielectric	-0.03064518Eh
Parameters:
Epsilon	78.3550
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	-1272.29102481	Eh
Nuclear Repulsion	1882.42529149	Eh
Electronic Energy	-3154.71631631	Eh
One Electron Energy	-5483.43025648	Eh
Two Electron Energy	2328.71394018	Eh
Potential Energy	-2540.01378689	Eh
Kinetic Energy	1267.72276208	Eh
Virial Ratio	2.00360352
Dispersion correction	-0.018702470	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48151	0.96838	0.48687
y	8.81331	-7.95137	0.86195
z	11.28863	-9.14402	2.14461
μ [Debye]			6.00389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.29102481	Eh
Final Single Point Energy	-1272.30972728
CPCM Dielectric	-0.03064518	Eh
Nuclear Repulsion	1882.42529149	Eh
Dispersion correction	-0.018702470	Eh

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