flusilazole_CONF48_water

Title:	flusilazole_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209042
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_CONF48_water
Si	0.320877	0.561298	1.367664
F	5.431616	-0.754498	-1.474277
F	-4.168750	-3.029120	-0.286630
N	-1.087086	2.220614	-0.375670
N	-2.415037	2.105129	-0.359046
N	-1.646323	1.939998	-2.460662
C	-0.317198	2.288649	0.850984
C	1.887105	0.169599	0.409017
C	-1.017017	-0.656619	0.888328
C	0.653354	0.569853	3.208619
C	2.787860	1.169114	0.033357
C	-1.984292	-1.073528	1.804044
C	2.231722	-1.154983	0.125346
C	-1.145878	-1.082549	-0.436290
C	3.984976	0.870840	-0.602296
C	-3.048795	-1.877635	1.421047
C	3.422051	-1.479433	-0.508637
C	-2.204041	-1.878427	-0.846061
C	-0.644169	2.106070	-1.625846
C	4.277270	-0.453618	-0.860631
C	-3.138654	-2.258539	0.096998
C	-2.699164	1.940823	-1.627377
H	-0.969590	2.691934	1.625444
H	0.486386	3.016377	0.724072
H	-0.226927	0.854669	3.786760
H	0.981021	-0.411708	3.555212
H	1.445397	1.281887	3.448384
H	2.571796	2.211261	0.236099
H	-1.923230	-0.770411	2.842532
H	1.565002	-1.963770	0.400217
H	-0.412249	-0.792875	-1.179352
H	4.675349	1.653481	-0.888149
H	-3.794160	-2.197292	2.137346
H	3.677598	-2.508751	-0.723216
H	-2.296404	-2.197333	-1.875884
H	0.400958	2.165956	-1.888386
H	-3.718248	1.825555	-1.963424

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	1.912548
Si1	C8	1.877632
Si1	C9	1.871642
Si1	C10	1.870756
F2	C20	1.341494
F3	C21	1.342410
N4	C7	1.449840
N4	N5	1.333067
N4	C19	1.331253
N5	C22	1.310110
N6	C22	1.342698
N6	C19	1.314842
C7	H24	1.091532
C7	H23	1.089974
C8	C13	1.397765
C8	C11	1.396965
C9	C14	1.397367
C9	C12	1.395697
C10	H27	1.091701
C10	H26	1.091309
C10	H25	1.090991
C11	C15	1.387843
C11	H28	1.083447
C12	C16	1.387963
C12	H29	1.083543
C13	C17	1.387114
C13	H30	1.083608
C14	C18	1.386017
C14	H31	1.083634
C15	C20	1.380711
C15	H32	1.082060
C16	C21	1.380677
C16	H33	1.082051
C17	C20	1.381157
C17	H34	1.082055
C18	C21	1.381067
C18	H35	1.082020
C19	H36	1.079261
C22	H37	1.079234

Solvation input


CPCM Dielectric	-0.03026676Eh
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	-1272.29175296	Eh
Nuclear Repulsion	1899.06854219	Eh
Electronic Energy	-3171.36029516	Eh
One Electron Energy	-5516.30401725	Eh
Two Electron Energy	2344.94372210	Eh
Potential Energy	-2539.99792484	Eh
Kinetic Energy	1267.70617188	Eh
Virial Ratio	2.00361723
Dispersion correction	-0.019661142	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.09577	0.29189	1.38766
y	7.95439	-7.38593	0.56846
z	11.19819	-9.38129	1.81690
μ [Debye]			5.98801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.29175296	Eh
Final Single Point Energy	-1272.3114141
CPCM Dielectric	-0.03026676	Eh
Nuclear Repulsion	1899.06854219	Eh
Dispersion correction	-0.019661142	Eh

Report data

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