flusilazole_CONF23_water

Title:	flusilazole_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209065
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_CONF23_water
Si	0.026055	0.584648	0.248602
F	5.711309	-1.296553	0.023241
F	-3.391413	-4.344866	0.399907
N	-1.246055	2.706569	-1.076142
N	-2.531909	2.442071	-0.842164
N	-2.141599	4.639132	-0.633449
C	-0.279094	1.656266	-1.309816
C	1.815272	0.024818	0.184567
C	-1.057047	-0.952785	0.252249
C	-0.283234	1.653711	1.754316
C	2.601640	-0.041499	1.335891
C	-2.414518	-0.910529	-0.079641
C	2.394032	-0.372239	-1.023882
C	-0.519468	-2.184950	0.632651
C	3.915608	-0.487737	1.295141
C	-3.209326	-2.046777	-0.034494
C	3.705910	-0.816211	-1.092014
C	-1.295371	-3.334543	0.689094
C	-1.026695	4.010240	-0.934945
C	4.441510	-0.866239	0.076360
C	-2.630584	-3.240061	0.352544
C	-3.025260	3.629907	-0.588175
H	0.655949	2.143513	-1.590908
H	-0.594685	1.067713	-2.172365
H	-1.321739	1.986567	1.798705
H	-0.085314	1.107313	2.678076
H	0.351418	2.541764	1.751648
H	2.196787	0.257919	2.294806
H	-2.870882	0.023023	-0.385244
H	1.821794	-0.343167	-1.943932
H	0.528630	-2.268096	0.893373
H	4.516414	-0.537025	2.193435
H	-4.258324	-2.003915	-0.296504
H	4.145380	-1.118448	-2.033191
H	-0.866970	-4.282578	0.986840
H	-0.054190	4.456779	-1.068104
H	-4.071601	3.768000	-0.365255

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	1.915763
Si1	C9	1.880644
Si1	C8	1.875848
Si1	C10	1.872359
F2	C20	1.341783
F3	C21	1.342273
N4	C7	1.446635
N4	N5	1.333464
N4	C19	1.329516
N5	C22	1.311053
N6	C22	1.342178
N6	C19	1.315073
C7	H23	1.091205
C7	H24	1.090863
C8	C13	1.397486
C8	C11	1.395822
C9	C12	1.398093
C9	C14	1.397114
C10	H27	1.091526
C10	H25	1.091447
C10	H26	1.091355
C11	C15	1.388273
C11	H28	1.083086
C12	C16	1.387378
C12	H29	1.083135
C13	C17	1.386642
C13	H30	1.083879
C14	C18	1.388083
C14	H31	1.083235
C15	C20	1.380313
C15	H32	1.081818
C16	C21	1.381545
C16	H33	1.082074
C17	C20	1.381560
C17	H34	1.081802
C18	C21	1.380212
C18	H35	1.082105
C19	H36	1.078376
C22	H37	1.078699

Solvation input


CPCM Dielectric	-0.02751183Eh
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	-1272.29122488	Eh
Nuclear Repulsion	1838.82276965	Eh
Electronic Energy	-3111.11399454	Eh
One Electron Energy	-5395.58523239	Eh
Two Electron Energy	2284.47123785	Eh
Potential Energy	-2540.00009921	Eh
Kinetic Energy	1267.70887433	Eh
Virial Ratio	2.00361467
Dispersion correction	-0.017770882	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.08186	3.38765	1.30579
y	11.55686	-11.58196	-0.02510
z	2.14480	-2.33458	-0.18978
μ [Debye]			3.35452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.29122488	Eh
Final Single Point Energy	-1272.30899577
CPCM Dielectric	-0.02751183	Eh
Nuclear Repulsion	1838.82276965	Eh
Dispersion correction	-0.017770882	Eh

Report data

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