simeconazole_CONF52_octanol

Title:	simeconazole_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206648
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_CONF52_octanol
Si	-2.555915	0.376964	0.075503
F	1.082026	-5.260291	-0.211474
O	0.301798	0.693610	1.457609
N	1.783365	2.348206	-0.357807
N	1.310273	3.178019	-1.291694
N	2.124216	4.338029	0.441045
C	-0.851028	0.790667	-0.666103
C	0.387916	0.324699	0.098895
C	1.696093	0.913042	-0.487871
C	-2.731904	-1.402793	0.655691
C	-3.790656	0.706674	-1.309267
C	-2.945615	1.534467	1.512146
C	0.547222	-1.185987	0.036977
C	0.713096	-1.953620	1.185149
C	0.576455	-1.831754	-1.197425
C	0.889341	-3.328744	1.109475
C	0.756106	-3.202728	-1.293674
C	2.263225	3.053857	0.669571
C	0.907861	-3.930905	-0.130779
C	1.533307	4.356805	-0.768697
H	-0.827038	1.881208	-0.781767
H	-0.819457	0.413780	-1.691522
H	1.797139	0.667812	-1.543837
H	2.550777	0.482956	0.035663
H	-3.770318	-1.598396	0.937567
H	-2.114893	-1.613816	1.529820
H	-2.464156	-2.125616	-0.117193
H	-4.820851	0.575596	-0.970365
H	-3.638963	0.029241	-2.152791
H	-3.704126	1.725689	-1.693824
H	-2.769326	2.581136	1.253333
H	-2.359026	1.310619	2.405091
H	-3.997536	1.450531	1.795877
H	-0.082342	1.573700	1.526657
H	0.699132	-1.495492	2.163422
H	0.457276	-1.272393	-2.116759
H	1.010326	-3.917983	2.009133
H	0.777788	-3.691146	-2.259097
H	2.710585	2.596614	1.538123
H	1.267842	5.266312	-1.284983

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	1.904670
Si1	C12	1.885636
Si1	C11	1.884378
Si1	C10	1.880193
F2	C19	1.343172
O3	C8	1.410537
O3	H34	0.962751
N4	C9	1.443686
N4	N5	1.335871
N4	C18	1.335558
N5	C20	1.308742
N6	C20	1.346478
N6	C18	1.311734
C7	C8	1.528833
C7	H21	1.096920
C7	H22	1.092943
C8	C9	1.549764
C8	C13	1.520324
C9	H24	1.090663
C9	H23	1.088766
C10	H25	1.093626
C10	H27	1.091564
C10	H26	1.090566
C11	H30	1.092595
C11	H29	1.092455
C11	H28	1.092400
C12	H33	1.092743
C12	H31	1.092510
C12	H32	1.091579
C13	C15	1.393419
C13	C14	1.391069
C14	C16	1.388436
C14	H35	1.080321
C15	C17	1.386040
C15	H36	1.082711
C16	C19	1.378830
C16	H37	1.082231
C17	C19	1.380433
C17	H38	1.082157
C18	H39	1.078696
C20	H40	1.078993

Solvation input


CPCM Dielectric	-0.02463669Eh
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	-1174.49572844	Eh
Nuclear Repulsion	1746.39222912	Eh
Electronic Energy	-2920.88795756	Eh
One Electron Energy	-5076.98321332	Eh
Two Electron Energy	2156.09525576	Eh
Potential Energy	-2344.52968989	Eh
Kinetic Energy	1170.03396145	Eh
Virial Ratio	2.00381337
Dispersion correction	-0.021401395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.03323	19.68906	-0.34416
y	9.28416	-9.72661	-0.44245
z	0.87167	-1.04428	-0.17261
μ [Debye]			1.49082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.49572844	Eh
Final Single Point Energy	-1174.51712983
CPCM Dielectric	-0.02463669	Eh
Nuclear Repulsion	1746.39222912	Eh
Dispersion correction	-0.021401395	Eh

Report data

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