simeconazole_CONF38_octanol

Title:	simeconazole_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206656
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_CONF38_octanol
Si	-3.478322	0.658310	0.030200
F	3.362166	-3.860100	-0.467651
O	-0.761389	0.516544	1.399044
N	1.278527	1.766327	-0.204088
N	2.368230	1.410266	-0.887197
N	2.941736	2.490405	0.987670
C	-1.921772	-0.244856	-0.591200
C	-0.581564	0.138174	0.050023
C	-0.040062	1.391817	-0.654246
C	-3.985480	0.030632	1.733751
C	-4.833140	0.194005	-1.196948
C	-3.327893	2.534648	0.069300
C	0.456555	-0.971923	-0.066243
C	1.337149	-1.247290	0.975210
C	0.590934	-1.693437	-1.250382
C	2.317523	-2.222642	0.851105
C	1.565974	-2.667127	-1.396835
C	1.634331	2.404041	0.913665
C	2.415412	-2.915674	-0.336358
C	3.338856	1.868994	-0.140375
H	-1.871561	-0.139126	-1.679145
H	-2.116810	-1.309827	-0.420202
H	-0.714788	2.233708	-0.497416
H	0.026077	1.218790	-1.726256
H	-3.376656	0.446905	2.537830
H	-3.919580	-1.057845	1.799238
H	-5.022637	0.299923	1.947493
H	-4.611764	0.560734	-2.201903
H	-5.798042	0.615523	-0.905966
H	-4.964007	-0.888203	-1.269707
H	-2.601341	2.882806	0.805996
H	-4.291276	2.975144	0.340151
H	-3.051769	2.952790	-0.900859
H	-1.059608	-0.249337	1.903954
H	1.277297	-0.701433	1.906786
H	-0.070301	-1.503628	-2.086416
H	2.994042	-2.432488	1.669404
H	1.660890	-3.222726	-2.320741
H	0.922270	2.790209	1.625136
H	4.374715	1.750483	-0.418328

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	1.903863
Si1	C11	1.886002
Si1	C10	1.885013
Si1	C12	1.882764
F2	C19	1.343697
O3	C8	1.412572
O3	H34	0.964594
N4	C9	1.442767
N4	C18	1.335158
N4	N5	1.334492
N5	C20	1.307780
N6	C20	1.347717
N6	C18	1.312343
C7	C8	1.534287
C7	H22	1.096104
C7	H21	1.094223
C8	C9	1.536503
C8	C13	1.524311
C9	H23	1.090244
C9	H24	1.087896
C10	H27	1.092656
C10	H26	1.092435
C10	H25	1.091097
C11	H30	1.092517
C11	H28	1.092443
C11	H29	1.092421
C12	H32	1.093391
C12	H33	1.091923
C12	H31	1.091702
C13	C15	1.393135
C13	C14	1.391365
C14	C16	1.388469
C14	H35	1.081377
C15	C17	1.385721
C15	H36	1.082687
C16	C19	1.378385
C16	H37	1.082278
C17	C19	1.381279
C17	H38	1.082267
C18	H39	1.078122
C20	H40	1.079030

Solvation input


CPCM Dielectric	-0.02745659Eh
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	-1174.49496247	Eh
Nuclear Repulsion	1752.70581601	Eh
Electronic Energy	-2927.20077848	Eh
One Electron Energy	-5089.89971736	Eh
Two Electron Energy	2162.69893888	Eh
Potential Energy	-2344.52647418	Eh
Kinetic Energy	1170.03151171	Eh
Virial Ratio	2.00381481
Dispersion correction	-0.021329421	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.20046	30.72762	-2.47284
y	10.40037	-10.67086	-0.27049
z	0.52245	-0.73173	-0.20928
μ [Debye]			6.34528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.49496247	Eh
Final Single Point Energy	-1174.51629189
CPCM Dielectric	-0.02745659	Eh
Nuclear Repulsion	1752.70581601	Eh
Dispersion correction	-0.021329421	Eh

Report data

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