flusilazole_CONF28_water

Title:	flusilazole_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437281
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15F2N3Si
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
flusilazole_CONF28_water
Si	0.440551	0.695017	0.791984
F	5.884032	-1.467387	-0.457937
F	-4.005206	-2.978366	-0.778448
N	-1.345486	2.365424	-0.489894
N	-1.973735	1.772240	-1.505394
N	-3.463388	2.661977	-0.082824
C	0.085908	2.230309	-0.299496
C	2.138728	0.022707	0.379368
C	-0.884605	-0.558181	0.378640
C	0.317434	1.220740	2.586405
C	2.447292	-1.321045	0.603923
C	-0.781835	-1.377011	-0.747594
C	3.142861	0.845127	-0.134762
C	-2.072966	-0.597817	1.108880
C	3.704948	-1.835142	0.326319
C	-1.821940	-2.203114	-1.142879
C	4.409461	0.355343	-0.419067
C	-3.133245	-1.407347	0.727932
C	-2.241436	2.873665	0.353094
C	4.664221	-0.981178	-0.182404
C	-2.985046	-2.192854	-0.397177
C	-3.234072	1.978892	-1.215399
H	0.457799	3.144421	0.165893
H	0.547057	2.162332	-1.283800
H	1.112757	1.927972	2.829323
H	-0.630377	1.711430	2.816519
H	0.418241	0.369085	3.260924
H	1.697418	-1.996071	0.998481
H	0.123065	-1.375221	-1.343397
H	2.952197	1.894208	-0.326811
H	-2.195310	0.014450	1.993961
H	3.930435	-2.878649	0.500211
H	-1.731574	-2.834827	-2.016371
H	5.179384	1.001119	-0.819374
H	-4.052995	-1.426709	1.296938
H	-1.964208	3.407508	1.248221
H	-4.021454	1.626307	-1.862586

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	1.916826
Si1	C10	1.873897
Si1	C8	1.872447
Si1	C9	1.870133
F2	C20	1.341736
F3	C21	1.342804
N4	C7	1.450309
N4	N5	1.333343
N4	C19	1.331039
N5	C22	1.309676
N6	C19	1.314535
N6	C22	1.342355
C7	H23	1.091096
C7	H24	1.089098
C8	C11	1.396892
C8	C13	1.396061
C9	C14	1.395358
C9	C12	1.396226
C10	H27	1.091079
C10	H25	1.091662
C10	H26	1.091822
C11	C15	1.386744
C11	H28	1.083350
C12	C16	1.385826
C12	H29	1.083434
C13	H30	1.083424
C13	C17	1.387441
C14	H31	1.083147
C14	C18	1.387318
C15	H32	1.081661
C15	C20	1.381397
C16	C21	1.381663
C16	H33	1.081765
C17	C20	1.381014
C17	H34	1.081690
C18	C21	1.380165
C18	H35	1.081704
C19	H36	1.078469
C22	H37	1.078489

Solvation input


CPCM Dielectric	-0.03086665Eh
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	-1272.29073500	Eh
Nuclear Repulsion	1885.48383557	Eh
Electronic Energy	-3157.77457057	Eh
One Electron Energy	-5489.20345109	Eh
Two Electron Energy	2331.42888052	Eh
Potential Energy	-2540.02004992	Eh
Kinetic Energy	1267.72931491	Eh
Virial Ratio	2.00359810
Dispersion correction	-0.019485155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.09386	1.71830	1.62444
y	10.38124	-9.62126	0.75998
z	8.07465	-6.98261	1.09204
μ [Debye]			5.33713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.290735	Eh
Final Single Point Energy	-1272.31022016
CPCM Dielectric	-0.03086665	Eh
Nuclear Repulsion	1885.48383557	Eh
Dispersion correction	-0.019485155	Eh

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