flusilazole_CONF47_water

Title:	flusilazole_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209043
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_CONF47_water
Si	-0.175139	0.510008	1.428348
F	4.814212	-0.245609	-1.786239
F	-4.143871	-3.855670	0.359952
N	-0.539155	2.358669	-0.620881
N	0.559145	2.985770	-1.039849
N	-0.530574	2.081076	-2.779446
C	-0.823023	2.191963	0.790345
C	1.401626	0.165141	0.477750
C	-1.430413	-0.830505	1.033865
C	0.128879	0.642286	3.269678
C	2.646866	0.552475	0.975791
C	-2.792094	-0.559383	0.883274
C	1.353518	-0.380923	-0.807362
C	-1.020981	-2.164735	0.948096
C	3.805281	0.414758	0.224162
C	-3.716350	-1.569367	0.653006
C	2.495028	-0.521271	-1.581607
C	-1.924882	-3.192143	0.722980
C	-1.166561	1.813510	-1.660761
C	3.701694	-0.115559	-1.046449
C	-3.260583	-2.870158	0.578819
C	0.516960	2.792971	-2.334540
H	-1.891944	2.329510	0.958174
H	-0.327752	3.003287	1.323169
H	0.843772	1.431456	3.508811
H	-0.798640	0.872546	3.797072
H	0.514678	-0.293573	3.676984
H	2.731741	0.978624	1.968245
H	-3.163442	0.456347	0.945231
H	0.409887	-0.705258	-1.230479
H	0.025438	-2.423897	1.059394
H	4.766571	0.717968	0.617423
H	-4.768618	-1.346286	0.536423
H	2.446147	-0.939311	-2.578403
H	-1.596288	-4.221116	0.659424
H	-2.082846	1.251464	-1.566213
H	1.277346	3.194066	-2.986271

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	1.912008
Si1	C9	1.878378
Si1	C8	1.873168
Si1	C10	1.870941
F2	C20	1.342348
F3	C21	1.341393
N4	C7	1.449114
N4	N5	1.332311
N4	C19	1.331235
N5	C22	1.309647
N6	C22	1.342410
N6	C19	1.314354
C7	H23	1.090724
C7	H24	1.089698
C8	C13	1.397145
C8	C11	1.395957
C9	C14	1.398271
C9	C12	1.396553
C10	H26	1.091538
C10	H25	1.091350
C10	H27	1.091133
C11	C15	1.387745
C11	H28	1.083407
C12	C16	1.388287
C12	H29	1.083257
C13	C17	1.386434
C13	H30	1.083818
C14	C18	1.386824
C14	H31	1.083764
C15	C20	1.380731
C15	H32	1.081975
C16	C21	1.380320
C16	H33	1.081954
C17	C20	1.380956
C17	H34	1.082012
C18	C21	1.381504
C18	H35	1.082035
C19	H36	1.079080
C22	H37	1.078804

Solvation input


CPCM Dielectric	-0.03043711Eh
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	-1272.29153286	Eh
Nuclear Repulsion	1901.15258788	Eh
Electronic Energy	-3173.44412074	Eh
One Electron Energy	-5520.48247808	Eh
Two Electron Energy	2347.03835734	Eh
Potential Energy	-2540.00422537	Eh
Kinetic Energy	1267.71269251	Eh
Virial Ratio	2.00361189
Dispersion correction	-0.019748211	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.05149	1.17331	-0.87818
y	7.80718	-7.79283	0.01435
z	11.27629	-9.08257	2.19373
μ [Debye]			6.00631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.29153286	Eh
Final Single Point Energy	-1272.31128107
CPCM Dielectric	-0.03043711	Eh
Nuclear Repulsion	1901.15258788	Eh
Dispersion correction	-0.019748211	Eh

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