simeconazole_CONF15_octanol

Title:	simeconazole_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434202
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20FN3OSi
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
simeconazole_CONF15_octanol
Si	-2.456017	0.392911	0.054960
F	0.604660	-5.249677	-0.548389
O	0.397815	0.558917	1.664831
N	1.883607	2.326795	-0.210487
N	1.661523	2.993950	0.925809
N	2.043365	4.422550	-0.747634
C	-0.707393	0.941933	-0.452509
C	0.488990	0.322771	0.281212
C	1.829283	0.882884	-0.252035
C	-2.812348	0.752746	1.868339
C	-2.799123	-1.423857	-0.306555
C	-3.612700	1.433441	-1.012881
C	0.534184	-1.182212	0.075357
C	0.558388	-1.709861	-1.215007
C	0.547256	-2.066678	1.149215
C	0.584482	-3.077231	-1.436811
C	0.568043	-3.440819	0.947080
C	2.105248	3.191078	-1.199472
C	0.584742	-3.922010	-0.344485
C	1.765724	4.246924	0.556071
H	-0.692382	2.030828	-0.317098
H	-0.610713	0.793684	-1.533585
H	1.984617	0.590626	-1.289059
H	2.656250	0.478670	0.335532
H	-3.877435	0.625880	2.079996
H	-2.550150	1.778243	2.139264
H	-2.263829	0.086288	2.535831
H	-2.594458	-1.677075	-1.348898
H	-3.853586	-1.648761	-0.121606
H	-2.210678	-2.099267	0.316949
H	-3.467895	2.503679	-0.844866
H	-4.661950	1.212530	-0.802330
H	-3.451712	1.248958	-2.078177
H	0.556888	1.501485	1.821354
H	0.549446	-1.055088	-2.078128
H	0.530446	-1.696019	2.164027
H	0.601147	-3.476663	-2.442782
H	0.569857	-4.123331	1.787459
H	2.306413	2.884617	-2.214268
H	1.635896	5.060397	1.253241

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	C11	1.883895
Si1	C7	1.901745
Si1	C10	1.882763
Si1	C12	1.887035
F2	C19	1.343381
O3	C8	1.406584
O3	H34	0.968627
N4	N5	1.336258
N4	C18	1.331991
N4	C9	1.445530
N5	C20	1.310537
N6	C18	1.313206
N6	C20	1.344461
C7	H21	1.097385
C7	H22	1.095468
C7	C8	1.533962
C8	C13	1.519669
C8	C9	1.547406
C9	H23	1.088560
C9	H24	1.092016
C10	H25	1.093300
C10	H26	1.092608
C10	H27	1.091139
C11	H28	1.092010
C11	H29	1.093929
C11	H30	1.091423
C12	H32	1.092730
C12	H33	1.093072
C12	H31	1.092981
C13	C15	1.391266
C13	C14	1.394288
C14	C16	1.385489
C14	H35	1.083414
C15	C17	1.389084
C15	H36	1.080516
C16	H37	1.082498
C16	C19	1.380879
C17	C19	1.378392
C17	H38	1.082618
C18	H39	1.078979
C20	H40	1.079185

Solvation input


CPCM Dielectric	-0.02421681Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Si	2.4700
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1174.49831343	Eh
Nuclear Repulsion	1754.03733567	Eh
Electronic Energy	-2928.53564910	Eh
One Electron Energy	-5092.51505473	Eh
Two Electron Energy	2163.97940562	Eh
Potential Energy	-2344.51929072	Eh
Kinetic Energy	1170.02097729	Eh
Virial Ratio	2.00382671
Dispersion correction	-0.021631697	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.29133	18.46085	0.16952
y	9.54539	-9.61578	-0.07039
z	-0.10121	-0.94396	-1.04517
μ [Debye]			2.69728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.49831343	Eh
Final Single Point Energy	-1174.51994513
CPCM Dielectric	-0.02421681	Eh
Nuclear Repulsion	1754.03733567	Eh
Dispersion correction	-0.021631697	Eh

Report data

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