flusilazole_CONF57_water

Title:	flusilazole_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209034
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_CONF57_water
Si	-0.637894	0.450043	0.745814
F	4.998652	-0.304688	-1.143418
F	-3.618855	-4.734700	1.069027
N	-0.610217	2.563574	-1.081008
N	0.152557	2.360788	-2.154160
N	0.633160	4.343667	-1.221786
C	-1.496304	1.535868	-0.574427
C	1.132350	0.166739	0.193147
C	-1.582587	-1.163424	0.851405
C	-0.663742	1.362586	2.380095
C	2.080747	1.181432	0.350101
C	-1.958757	-1.852917	-0.305290
C	1.543293	-1.017067	-0.420849
C	-1.924142	-1.724755	2.083849
C	3.384186	1.037142	-0.098890
C	-2.643507	-3.057332	-0.245321
C	2.844065	-1.189235	-0.873794
C	-2.610816	-2.927630	2.170090
C	-0.306600	3.737480	-0.530843
C	3.738909	-0.151676	-0.706218
C	-2.955852	-3.571094	0.998261
C	0.874757	3.452732	-2.196949
H	-1.841016	0.949429	-1.425535
H	-2.380684	2.016288	-0.152588
H	-1.686491	1.553145	2.709701
H	-0.156453	0.800232	3.165616
H	-0.163903	2.331035	2.311779
H	1.815360	2.114619	0.833090
H	-1.720263	-1.456181	-1.285318
H	0.846793	-1.836005	-0.554356
H	-1.656675	-1.225054	3.006793
H	4.109245	1.830631	0.025462
H	-2.930310	-3.582523	-1.146723
H	3.153351	-2.112785	-1.345202
H	-2.871935	-3.353963	3.129683
H	-0.802681	4.119423	0.347726
H	1.605418	3.612468	-2.974216

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	1.912830
Si1	C8	1.876024
Si1	C9	1.872664
Si1	C10	1.871971
F2	C20	1.342203
F3	C21	1.341104
N4	C7	1.448432
N4	N5	1.332142
N4	C19	1.331510
N5	C22	1.309865
N6	C22	1.342787
N6	C19	1.314539
C7	H24	1.091274
C7	H23	1.089551
C8	C11	1.397746
C8	C13	1.395443
C9	C12	1.398159
C9	C14	1.396664
C10	H27	1.091970
C10	H25	1.091315
C10	H26	1.091159
C11	C15	1.386133
C11	H28	1.083765
C12	C16	1.386757
C12	H29	1.083851
C13	C17	1.388095
C13	H30	1.083326
C14	C18	1.387756
C14	H31	1.083081
C15	C20	1.381291
C15	H32	1.082035
C16	C21	1.381306
C16	H33	1.081946
C17	C20	1.380346
C17	H34	1.082048
C18	C21	1.380681
C18	H35	1.082017
C19	H36	1.078824
C22	H37	1.078668

Solvation input


CPCM Dielectric	-0.03037320Eh
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	-1272.29196383	Eh
Nuclear Repulsion	1870.01712202	Eh
Electronic Energy	-3142.30908584	Eh
One Electron Energy	-5458.16106777	Eh
Two Electron Energy	2315.85198193	Eh
Potential Energy	-2540.00503420	Eh
Kinetic Energy	1267.71307037	Eh
Virial Ratio	2.00361193
Dispersion correction	-0.018866096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.61287	4.08293	-1.52994
y	10.01013	-10.31428	-0.30415
z	6.20874	-4.85948	1.34926
μ [Debye]			5.24236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.29196383	Eh
Final Single Point Energy	-1272.31082992
CPCM Dielectric	-0.0303732	Eh
Nuclear Repulsion	1870.01712202	Eh
Dispersion correction	-0.018866096	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License