simeconazole_CONF56_octanol

Title:	simeconazole_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206644
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_CONF56_octanol
Si	-2.532181	0.328279	-0.033941
F	0.865232	-5.256262	0.055539
O	0.352703	0.793135	1.458892
N	1.846714	2.340124	-0.412835
N	1.391093	3.141382	-1.379573
N	2.180516	4.352854	0.328878
C	-0.804397	0.820334	-0.666788
C	0.424924	0.360346	0.119434
C	1.742777	0.904022	-0.491995
C	-3.735412	1.055087	-1.290994
C	-2.895694	1.085554	1.654442
C	-2.792723	-1.534236	0.043589
C	0.542752	-1.154294	0.121616
C	0.615167	-1.847975	-1.085264
C	0.595935	-1.882870	1.305511
C	0.725111	-3.228897	-1.119250
C	0.703252	-3.267232	1.291465
C	2.310046	3.076374	0.600893
C	0.763693	-3.916930	0.077089
C	1.612134	4.335800	-0.892081
H	-0.800294	1.915167	-0.740625
H	-0.727979	0.481751	-1.704355
H	1.840256	0.618585	-1.538149
H	2.590921	0.480156	0.046800
H	-3.618952	2.137072	-1.387372
H	-4.772571	0.865670	-1.004408
H	-3.590995	0.623858	-2.284426
H	-3.948476	0.944449	1.911452
H	-2.708550	2.162091	1.671108
H	-2.307771	0.632149	2.453812
H	-3.842716	-1.755117	0.253814
H	-2.198354	-2.010469	0.824120
H	-2.542841	-2.020998	-0.900990
H	-0.107160	1.637432	1.497425
H	0.578898	-1.317665	-2.028968
H	0.541716	-1.381567	2.260988
H	0.777691	-3.758254	-2.061761
H	0.736065	-3.827904	2.216781
H	2.739530	2.646569	1.492253
H	1.358999	5.229994	-1.440580

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	1.904692
Si1	C11	1.885801
Si1	C10	1.885788
Si1	C12	1.882247
F2	C19	1.343348
O3	C8	1.409493
O3	H34	0.962183
N4	C9	1.442033
N4	C18	1.335809
N4	N5	1.335735
N5	C20	1.308870
N6	C20	1.346882
N6	C18	1.311553
C7	C8	1.530021
C7	H21	1.097328
C7	H22	1.094086
C8	C9	1.551182
C8	C13	1.519218
C9	H24	1.090555
C9	H23	1.088767
C10	H27	1.092576
C10	H26	1.092570
C10	H25	1.092494
C11	H28	1.092847
C11	H29	1.092809
C11	H30	1.090973
C12	H31	1.093375
C12	H33	1.091608
C12	H32	1.090551
C13	C14	1.393914
C13	C15	1.391136
C14	C16	1.385709
C14	H35	1.083107
C15	C17	1.388586
C15	H36	1.080361
C16	C19	1.380618
C16	H37	1.082271
C17	C19	1.378575
C17	H38	1.082423
C18	H39	1.078755
C20	H40	1.079125

Solvation input


CPCM Dielectric	-0.02496927Eh
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	-1174.49602453	Eh
Nuclear Repulsion	1748.76172017	Eh
Electronic Energy	-2923.25774470	Eh
One Electron Energy	-5081.69559209	Eh
Two Electron Energy	2158.43784739	Eh
Potential Energy	-2344.52123871	Eh
Kinetic Energy	1170.02521418	Eh
Virial Ratio	2.00382112
Dispersion correction	-0.021612126	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.65436	19.23890	-0.41546
y	8.84849	-9.33164	-0.48315
z	-0.37847	0.19793	-0.18054
μ [Debye]			1.68343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.49602453	Eh
Final Single Point Energy	-1174.51763666
CPCM Dielectric	-0.02496927	Eh
Nuclear Repulsion	1748.76172017	Eh
Dispersion correction	-0.021612126	Eh

Report data

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