flusilazole_CONF21_water

Title:	flusilazole_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209067
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_CONF21_water
Si	0.034365	0.547844	0.309902
F	5.719421	-1.277055	-0.205754
F	-3.464888	-4.324287	0.164124
N	-1.234507	2.758511	-0.878760
N	-2.517907	2.502555	-0.623615
N	-2.087531	4.681269	-0.322919
C	-0.289925	1.706248	-1.182353
C	1.815343	-0.025289	0.169275
C	-1.072021	-0.970927	0.237730
C	-0.224929	1.544068	1.874030
C	2.233858	-0.764084	-0.941937
C	-2.418204	-0.890360	-0.130940
C	2.765234	0.277420	1.145552
C	-0.567590	-2.227548	0.582933
C	3.545940	-1.189753	-1.080510
C	-3.233079	-2.012844	-0.158440
C	4.085076	-0.139263	1.030966
C	-1.363285	-3.364643	0.563260
C	-0.991375	4.051321	-0.684641
C	4.447685	-0.866916	-0.084101
C	-2.685557	-3.231940	0.190311
C	-2.985738	3.684067	-0.301338
H	0.648814	2.190251	-1.454706
H	-0.625679	1.164968	-2.068157
H	0.388723	2.447128	1.884984
H	-1.267165	1.852782	1.973192
H	0.022717	0.961278	2.762813
H	1.528944	-1.025842	-1.722921
H	-2.850007	0.063578	-0.407679
H	2.487005	0.847278	2.023641
H	0.469700	-2.339943	0.873914
H	3.859770	-1.762650	-1.943151
H	-4.272984	-1.939747	-0.448885
H	4.813438	0.097592	1.795355
H	-0.960263	-4.332425	0.831354
H	-0.016224	4.490011	-0.824754
H	-4.023396	3.826501	-0.042877

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	1.916739
Si1	C9	1.880416
Si1	C8	1.876204
Si1	C10	1.872483
F2	C20	1.341762
F3	C21	1.342112
N4	C7	1.446258
N4	N5	1.333315
N4	C19	1.329719
N5	C22	1.310992
N6	C22	1.342257
N6	C19	1.315004
C7	H24	1.091038
C7	H23	1.090718
C8	C11	1.398487
C8	C13	1.395365
C9	C12	1.398076
C9	C14	1.397395
C10	H25	1.091882
C10	H26	1.091510
C10	H27	1.091287
C11	C15	1.386346
C11	H28	1.084139
C12	C16	1.387353
C12	H29	1.083068
C13	C17	1.388790
C13	H30	1.083139
C14	C18	1.387985
C14	H31	1.083177
C15	C20	1.382099
C15	H32	1.082058
C16	C21	1.381160
C16	H33	1.082176
C17	C20	1.379978
C17	H34	1.082082
C18	C21	1.380255
C18	H35	1.082083
C19	H36	1.078425
C22	H37	1.078807

Solvation input


CPCM Dielectric	-0.02701007Eh
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	-1272.29155380	Eh
Nuclear Repulsion	1838.70141145	Eh
Electronic Energy	-3110.99296525	Eh
One Electron Energy	-5395.33407287	Eh
Two Electron Energy	2284.34110762	Eh
Potential Energy	-2539.99654447	Eh
Kinetic Energy	1267.70499067	Eh
Virial Ratio	2.00361801
Dispersion correction	-0.017787157	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.89252	3.19016	1.29764
y	11.28281	-11.34364	-0.06082
z	3.02868	-3.22589	-0.19721
μ [Debye]			3.33980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.2915538	Eh
Final Single Point Energy	-1272.30934095
CPCM Dielectric	-0.02701007	Eh
Nuclear Repulsion	1838.70141145	Eh
Dispersion correction	-0.017787157	Eh

Report data

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