simeconazole_CONF27_gas

Title:	simeconazole_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206689
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H20FN3OSi
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
simeconazole_CONF27_gas
Si	-3.452160	0.674470	-0.177794
F	3.265103	-3.982365	-0.286624
O	-0.910782	0.458312	1.325651
N	1.289552	1.769944	-0.116661
N	1.373398	2.074475	1.182929
N	3.402129	2.128390	0.246715
C	-1.870844	-0.252105	-0.710129
C	-0.571017	0.143773	-0.000211
C	0.025454	1.386601	-0.697241
C	-4.138015	-0.044672	1.418870
C	-4.702941	0.359814	-1.559773
C	-3.235393	2.541020	-0.007513
C	0.458517	-0.981348	-0.062811
C	0.876092	-1.485998	-1.293143
C	1.010615	-1.527271	1.088768
C	1.820034	-2.494966	-1.380820
C	1.958224	-2.539492	1.022428
C	2.512175	1.796734	-0.655774
C	2.352350	-3.007363	-0.212958
C	2.658503	2.282482	1.355357
H	-1.751234	-0.180300	-1.795914
H	-2.069624	-1.311545	-0.518332
H	-0.667872	2.225702	-0.626635
H	0.201410	1.188246	-1.753793
H	-5.088451	0.423679	1.681290
H	-3.450982	0.097949	2.251037
H	-4.322161	-1.116087	1.324082
H	-5.675066	0.795544	-1.322465
H	-4.862382	-0.706650	-1.729005
H	-4.378480	0.793476	-2.507478
H	-2.900781	3.010614	-0.934064
H	-2.532191	2.804083	0.781842
H	-4.192630	3.000052	0.247622
H	-0.213909	1.015769	1.708453
H	0.452166	-1.100854	-2.213144
H	0.693759	-1.173704	2.059314
H	2.136177	-2.882957	-2.339786
H	2.384107	-2.959804	1.923577
H	2.703771	1.572069	-1.693416
H	3.067719	2.555678	2.315026

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	1.908529
Si1	C11	1.890325
Si1	C12	1.886794
Si1	C10	1.880664
F2	C19	1.337600
O3	C8	1.404381
O3	H34	0.971045
N4	C9	1.442903
N4	N5	1.337424
N4	C18	1.336476
N5	C20	1.313200
N6	C20	1.343805
N6	C18	1.310153
C7	C8	1.533054
C7	H22	1.094857
C7	H21	1.094711
C8	C9	1.544749
C8	C13	1.526354
C9	H23	1.090769
C9	H24	1.089315
C10	H25	1.091579
C10	H27	1.091249
C10	H26	1.088511
C11	H30	1.091550
C11	H29	1.091516
C11	H28	1.091422
C12	H33	1.091836
C12	H31	1.091321
C12	H32	1.089393
C13	C14	1.393828
C13	C15	1.388877
C14	C16	1.384460
C14	H35	1.083721
C15	C17	1.388148
C15	H36	1.080448
C16	C19	1.381960
C16	H37	1.081711
C17	C19	1.378556
C17	H38	1.081715
C18	H39	1.078835
C20	H40	1.078452

Total SCF energy

	Value	Units
Total Energy	-1174.47569607	Eh
Nuclear Repulsion	1752.39935964	Eh
Electronic Energy	-2926.87505571	Eh
One Electron Energy	-5089.21154648	Eh
Two Electron Energy	2162.33649077	Eh
Potential Energy	-2344.51904102	Eh
Kinetic Energy	1170.04334495	Eh
Virial Ratio	2.00378819
Dispersion correction	-0.021021571	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.06279	30.39626	-0.66654
y	11.45796	-11.15551	0.30245
z	-2.98716	2.20473	-0.78243
μ [Debye]			2.72334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.47569607	Eh
Final Single Point Energy	-1174.49671764
Nuclear Repulsion	1752.39935964	Eh
Dispersion correction	-0.021021571	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License