flusilazole_CONF19_water

Title:	flusilazole_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209070
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_CONF19_water
Si	-0.579570	0.342704	0.801868
F	4.845985	-0.373822	-1.646229
F	-3.715739	-4.748976	0.432837
N	-0.534011	2.795399	-0.503692
N	-0.284274	3.693158	0.451452
N	1.008916	4.081171	-1.340632
C	-1.419654	1.672007	-0.282544
C	1.125927	0.082422	0.060299
C	-1.590460	-1.230548	0.679017
C	-0.441118	0.908404	2.579429
C	1.391630	-0.967452	-0.820485
C	-1.674358	-2.101872	1.768092
C	2.165085	0.973465	0.343529
C	-2.254523	-1.593116	-0.495699
C	2.640797	-1.132173	-1.402362
C	-2.385590	-3.290693	1.697285
C	3.421677	0.831620	-0.226059
C	-2.975323	-2.774724	-0.590676
C	0.248903	3.029985	-1.553187
C	3.633065	-0.224059	-1.091157
C	-3.024303	-3.602536	0.513284
C	0.640192	4.440773	-0.100976
H	-1.671564	1.262532	-1.261843
H	-2.350960	2.035322	0.153512
H	-1.424666	0.995673	3.043025
H	0.151628	0.212821	3.176917
H	0.035767	1.887300	2.649478
H	0.617848	-1.685084	-1.065866
H	-1.179203	-1.862833	2.701253
H	2.010440	1.802502	1.024600
H	-2.217509	-0.955181	-1.370204
H	2.836678	-1.950549	-2.082398
H	-2.444181	-3.958003	2.546759
H	4.219055	1.527145	-0.000195
H	-3.486330	-3.045051	-1.505085
H	0.228773	2.423208	-2.444325
H	1.060333	5.288368	0.417622

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	1.910167
Si1	C8	1.877869
Si1	C9	1.874063
Si1	C10	1.870537
F2	C20	1.342277
F3	C21	1.341223
N4	C7	1.447508
N4	N5	1.334406
N4	C19	1.330197
N5	C22	1.311008
N6	C22	1.342393
N6	C19	1.314455
C7	H23	1.090942
C7	H24	1.090630
C8	C13	1.397865
C8	C11	1.395928
C9	C14	1.397281
C9	C12	1.397258
C10	H26	1.091868
C10	H27	1.091129
C10	H25	1.090827
C11	C15	1.387852
C11	H28	1.083488
C12	C16	1.387141
C12	H29	1.083101
C13	C17	1.386930
C13	H30	1.084009
C14	C18	1.387361
C14	H31	1.083093
C15	C20	1.380621
C15	H32	1.081923
C16	C21	1.380963
C16	H33	1.081823
C17	C20	1.381136
C17	H34	1.081934
C18	C21	1.380724
C18	H35	1.081827
C19	H36	1.078291
C22	H37	1.078833

Solvation input


CPCM Dielectric	-0.02901418Eh
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	-1272.29336251	Eh
Nuclear Repulsion	1868.70927792	Eh
Electronic Energy	-3141.00264043	Eh
One Electron Energy	-5455.31296758	Eh
Two Electron Energy	2314.31032715	Eh
Potential Energy	-2540.00661674	Eh
Kinetic Energy	1267.71325423	Eh
Virial Ratio	2.00361289
Dispersion correction	-0.018832139	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.33565	3.12691	-1.20874
y	8.34105	-9.29745	-0.95640
z	6.72535	-6.55423	0.17112
μ [Debye]			3.94186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.29336251	Eh
Final Single Point Energy	-1272.31219465
CPCM Dielectric	-0.02901418	Eh
Nuclear Repulsion	1868.70927792	Eh
Dispersion correction	-0.018832139	Eh

Report data

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