flusilazole_CONF8_water

Title:	flusilazole_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209027
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_CONF8_water
Si	-0.586772	0.342682	0.800354
F	4.840017	-0.322799	-1.651624
F	-3.777621	-4.719241	0.490963
N	-0.508118	2.767576	-0.528437
N	-0.216321	3.650158	0.428069
N	1.057212	4.013558	-1.382222
C	-1.418996	1.668420	-0.296750
C	1.122643	0.083795	0.069842
C	-1.590944	-1.235755	0.672245
C	-0.454870	0.911682	2.579086
C	1.360917	-0.880494	-0.911911
C	-1.067363	-2.443079	1.145034
C	2.185659	0.909798	0.444740
C	-2.881193	-1.249990	0.138496
C	2.609640	-1.028558	-1.498501
C	-1.793654	-3.622863	1.088372
C	3.441744	0.784861	-0.130290
C	-3.629118	-2.417756	0.072799
C	0.266751	2.984307	-1.588181
C	3.627297	-0.188108	-1.092405
C	-3.065882	-3.583547	0.550675
C	0.721426	4.374218	-0.133408
H	-1.671647	1.243228	-1.269111
H	-2.343722	2.060238	0.128318
H	0.049230	1.874054	2.667765
H	-1.445141	1.017753	3.025544
H	0.100779	0.186171	3.176150
H	0.563949	-1.540321	-1.233336
H	-0.068651	-2.478266	1.564959
H	2.048144	1.673802	1.200929
H	-3.332213	-0.340533	-0.239438
H	2.787268	-1.781648	-2.255046
H	-1.379613	-4.553435	1.453791
H	4.259136	1.429604	0.164876
H	-4.628189	-2.418999	-0.342774
H	0.215660	2.383912	-2.482374
H	1.174340	5.206500	0.382313

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	1.911496
Si1	C8	1.876904
Si1	C9	1.875163
Si1	C10	1.872177
F2	C20	1.342221
F3	C21	1.341618
N4	C7	1.446209
N4	N5	1.333792
N4	C19	1.330583
N5	C22	1.311064
N6	C22	1.342522
N6	C19	1.314004
C7	H23	1.090920
C7	H24	1.090561
C8	C13	1.397438
C8	C11	1.396591
C9	C12	1.398320
C9	C14	1.396364
C10	H27	1.091603
C10	H26	1.091427
C10	H25	1.090019
C11	C15	1.387559
C11	H28	1.083441
C12	C16	1.386578
C12	H29	1.083975
C13	C17	1.387090
C13	H30	1.083713
C14	C18	1.388303
C14	H31	1.083220
C15	C20	1.380904
C15	H32	1.082154
C16	C21	1.381748
C16	H33	1.082093
C17	C20	1.380856
C17	H34	1.082103
C18	C21	1.380097
C18	H35	1.082056
C19	H36	1.078270
C22	H37	1.078792

Solvation input


CPCM Dielectric	-0.02881094Eh
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	-1272.29307255	Eh
Nuclear Repulsion	1871.45586255	Eh
Electronic Energy	-3143.74893509	Eh
One Electron Energy	-5460.84345831	Eh
Two Electron Energy	2317.09452322	Eh
Potential Energy	-2540.00126198	Eh
Kinetic Energy	1267.70818943	Eh
Virial Ratio	2.00361667
Dispersion correction	-0.018941598	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.31046	3.08223	-1.22823
y	8.24556	-9.15900	-0.91343
z	6.63612	-6.47723	0.15889
μ [Debye]			3.91152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.29307255	Eh
Final Single Point Energy	-1272.31201414
CPCM Dielectric	-0.02881094	Eh
Nuclear Repulsion	1871.45586255	Eh
Dispersion correction	-0.018941598	Eh

Report data

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