flusilazole_CONF43_water

Title:	flusilazole_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209046
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_CONF43_water
Si	-0.125120	0.495218	1.446605
F	4.821825	-0.258536	-1.833643
F	-4.196213	-3.772626	0.370282
N	-0.542952	2.345607	-0.589857
N	0.538585	2.966193	-1.059464
N	-0.630291	2.059683	-2.745660
C	-0.765745	2.189166	0.833554
C	1.434844	0.144368	0.470178
C	-1.408160	-0.819671	1.057398
C	0.212441	0.608221	3.283484
C	2.688306	0.514699	0.961006
C	-2.767740	-0.518991	0.946261
C	1.369243	-0.380301	-0.823195
C	-1.027392	-2.159050	0.930127
C	3.838257	0.379289	0.196063
C	-3.717013	-1.504367	0.713057
C	2.502435	-0.518757	-1.610342
C	-1.956775	-3.162641	0.699836
C	-1.218387	1.799334	-1.599255
C	3.717792	-0.131483	-1.081027
C	-3.288495	-2.811120	0.594810
C	0.439917	2.767849	-2.350388
H	-1.823188	2.348951	1.049411
H	-0.231022	2.992234	1.339906
H	-0.700728	0.850867	3.829861
H	0.589689	-0.337190	3.677036
H	0.945329	1.383238	3.514582
H	2.786769	0.924095	1.959338
H	-3.117236	0.501667	1.043934
H	0.418849	-0.689898	-1.242180
H	0.016225	-2.440194	1.009389
H	4.806021	0.668547	0.584461
H	-4.767133	-1.258327	0.626246
H	2.441063	-0.921030	-2.613132
H	-1.650961	-4.196062	0.602211
H	-2.133283	1.242965	-1.463717
H	1.172700	3.162788	-3.036762

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	1.911986
Si1	C9	1.877926
Si1	C8	1.873498
Si1	C10	1.871054
F2	C20	1.342186
F3	C21	1.341215
N4	C7	1.449210
N4	N5	1.332434
N4	C19	1.331732
N5	C22	1.309794
N6	C22	1.342790
N6	C19	1.314490
C7	H23	1.091014
C7	H24	1.089605
C8	C13	1.397281
C8	C11	1.396146
C9	C14	1.398255
C9	C12	1.396860
C10	H25	1.091459
C10	H27	1.091413
C10	H26	1.091330
C11	C15	1.387754
C11	H28	1.083497
C12	C16	1.387973
C12	H29	1.083250
C13	C17	1.386685
C13	H30	1.083812
C14	C18	1.387077
C14	H31	1.083725
C15	C20	1.380709
C15	H32	1.082169
C16	C21	1.380295
C16	H33	1.082046
C17	C20	1.381032
C17	H34	1.082210
C18	C21	1.381331
C18	H35	1.082133
C19	H36	1.079329
C22	H37	1.078915

Solvation input


CPCM Dielectric	-0.03041133Eh
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	-1272.29167725	Eh
Nuclear Repulsion	1900.88810413	Eh
Electronic Energy	-3173.17978138	Eh
One Electron Energy	-5519.94300296	Eh
Two Electron Energy	2346.76322159	Eh
Potential Energy	-2539.99739983	Eh
Kinetic Energy	1267.70572259	Eh
Virial Ratio	2.00361752
Dispersion correction	-0.019739002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.70211	0.90854	-0.79357
y	7.65803	-7.65181	0.00622
z	11.42126	-9.18489	2.23638
μ [Debye]			6.03171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.29167725	Eh
Final Single Point Energy	-1272.31141625
CPCM Dielectric	-0.03041133	Eh
Nuclear Repulsion	1900.88810413	Eh
Dispersion correction	-0.019739002	Eh

Report data

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