flusilazole_CONF37_water

Title:	flusilazole_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209053
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_CONF37_water
Si	0.215948	0.284278	1.489029
F	5.268248	-0.426726	-1.664210
F	-4.224095	-3.159117	-0.583516
N	-0.876207	2.322718	-0.080837
N	-2.182597	2.270668	-0.340467
N	-1.023205	2.545759	-2.240868
C	-0.354937	2.091524	1.251734
C	1.783357	0.050433	0.479411
C	-1.132781	-0.839894	0.836947
C	0.517205	0.015886	3.316000
C	2.032313	-1.118100	-0.243863
C	-1.976305	-1.530130	1.709243
C	2.764347	1.046633	0.459840
C	-1.371080	-0.966289	-0.535118
C	3.203053	-1.291108	-0.969333
C	-3.021612	-2.315985	1.243155
C	3.942345	0.898243	-0.256799
C	-2.407440	-1.744764	-1.025750
C	-0.200174	2.474180	-1.218357
C	4.135593	-0.273395	-0.962476
C	-3.216088	-2.404505	-0.120355
C	-2.217529	2.406822	-1.642818
H	-1.145379	2.331617	1.962097
H	0.451723	2.801203	1.443516
H	-0.372198	0.233835	3.909612
H	0.821325	-1.009957	3.529409
H	1.313297	0.672346	3.672323
H	1.305967	-1.921495	-0.253245
H	-1.830035	-1.464500	2.780532
H	2.623444	1.969627	1.010283
H	-0.737969	-0.457469	-1.252975
H	3.383161	-2.199334	-1.529213
H	-3.669765	-2.846998	1.927786
H	4.692318	1.678121	-0.266694
H	-2.582586	-1.834885	-2.089680
H	0.875268	2.548212	-1.259536
H	-3.152162	2.416584	-2.181246

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	1.910067
Si1	C8	1.879038
Si1	C9	1.872977
Si1	C10	1.870993
F2	C20	1.341212
F3	C21	1.341654
N4	C7	1.449455
N4	N5	1.332956
N4	C19	1.331883
N5	C22	1.309915
N6	C22	1.342899
N6	C19	1.314546
C7	H24	1.091387
C7	H23	1.089522
C8	C13	1.398263
C8	C11	1.396629
C9	C14	1.398329
C9	C12	1.396015
C10	H27	1.091636
C10	H25	1.091290
C10	H26	1.091048
C11	C15	1.388118
C11	H28	1.083102
C12	C16	1.388335
C12	H29	1.083219
C13	C17	1.386820
C13	H30	1.083863
C14	C18	1.385924
C14	H31	1.083995
C15	C20	1.380369
C15	H32	1.082025
C16	C21	1.380151
C16	H33	1.082034
C17	C20	1.381326
C17	H34	1.082020
C18	C21	1.381633
C18	H35	1.082010
C19	H36	1.078773
C22	H37	1.078675

Solvation input


CPCM Dielectric	-0.03012307Eh
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	-1272.29240974	Eh
Nuclear Repulsion	1893.92768106	Eh
Electronic Energy	-3166.22009079	Eh
One Electron Energy	-5505.95636436	Eh
Two Electron Energy	2339.73627357	Eh
Potential Energy	-2539.99891477	Eh
Kinetic Energy	1267.70650504	Eh
Virial Ratio	2.00361748
Dispersion correction	-0.019421833	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.83238	0.30032	1.13271
y	6.05296	-5.93230	0.12066
z	12.63452	-10.51999	2.11454
μ [Debye]			6.10500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.29240974	Eh
Final Single Point Energy	-1272.31183157
CPCM Dielectric	-0.03012307	Eh
Nuclear Repulsion	1893.92768106	Eh
Dispersion correction	-0.019421833	Eh

Report data

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