flusilazole_CONF35_water

Title:	flusilazole_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209055
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_CONF35_water
Si	-0.010355	0.469036	1.464880
F	4.937042	-0.401009	-1.796450
F	-4.235083	-3.602426	0.211275
N	-0.653084	2.341729	-0.501920
N	0.366219	2.929164	-1.129403
N	-1.081757	2.085027	-2.620732
C	-0.671079	2.183830	0.937992
C	1.536398	0.125455	0.464880
C	-1.327432	-0.804790	1.044743
C	0.353014	0.529438	3.300321
C	2.805421	0.278261	1.025446
C	-2.683705	-0.514164	1.217951
C	1.459373	-0.219516	-0.887676
C	-0.992280	-2.081899	0.588814
C	3.959748	0.101742	0.274767
C	-3.672192	-1.446746	0.941382
C	2.596356	-0.399559	-1.659180
C	-1.962266	-3.033218	0.305869
C	-1.496868	1.834961	-1.398787
C	3.829197	-0.231474	-1.058380
C	-3.288109	-2.692950	0.486145
C	0.062217	2.748354	-2.390632
H	-1.684567	2.363205	1.300247
H	-0.052256	2.972145	1.365320
H	-0.558740	0.724688	3.867623
H	0.766812	-0.413792	3.659839
H	1.062652	1.322280	3.543663
H	2.915155	0.541439	2.070419
H	-2.997668	0.459158	1.576094
H	0.496300	-0.359970	-1.364559
H	0.045344	-2.356364	0.443545
H	4.938320	0.222400	0.720241
H	-4.718322	-1.206586	1.077103
H	2.524278	-0.664900	-2.705684
H	-1.689156	-4.018429	-0.048396
H	-2.402508	1.316729	-1.125499
H	0.697574	3.122049	-3.178132

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	1.911723
Si1	C9	1.879851
Si1	C8	1.873631
Si1	C10	1.872039
F2	C20	1.341943
F3	C21	1.341439
N4	C7	1.448655
N4	N5	1.333339
N4	C19	1.331599
N5	C22	1.309889
N6	C22	1.342246
N6	C19	1.314534
C7	H23	1.091129
C7	H24	1.089491
C8	C13	1.397979
C8	C11	1.395709
C9	C12	1.397834
C9	C14	1.396856
C10	H27	1.091513
C10	H25	1.091444
C10	H26	1.090947
C11	C15	1.388218
C11	H28	1.083177
C12	C16	1.386833
C12	H29	1.083603
C13	C17	1.385772
C13	H30	1.083815
C14	C18	1.387782
C14	H31	1.083096
C15	C20	1.380347
C15	H32	1.081947
C16	C21	1.381226
C16	H33	1.081890
C17	C20	1.381706
C17	H34	1.082022
C18	C21	1.380631
C18	H35	1.082004
C19	H36	1.078626
C22	H37	1.078649

Solvation input


CPCM Dielectric	-0.03016546Eh
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	-1272.29226538	Eh
Nuclear Repulsion	1896.13814014	Eh
Electronic Energy	-3168.43040552	Eh
One Electron Energy	-5510.40175483	Eh
Two Electron Energy	2341.97134931	Eh
Potential Energy	-2540.00053534	Eh
Kinetic Energy	1267.70826996	Eh
Virial Ratio	2.00361597
Dispersion correction	-0.019499928	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.24693	0.71199	-0.53495
y	7.47137	-7.47422	-0.00286
z	11.82794	-9.48448	2.34345
μ [Debye]			6.10981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.29226538	Eh
Final Single Point Energy	-1272.31176531
CPCM Dielectric	-0.03016546	Eh
Nuclear Repulsion	1896.13814014	Eh
Dispersion correction	-0.019499928	Eh

Report data

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