simeconazole_CONF34_octanol

Title:	simeconazole_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206657
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_CONF34_octanol
Si	-2.942369	0.273389	-0.264274
F	2.125750	-4.080184	-0.617656
O	-0.978437	0.474724	2.244419
N	1.710422	1.976844	0.229859
N	1.405105	2.780654	-0.791614
N	3.409343	1.836333	-1.114880
C	-1.339023	1.267636	0.000124
C	-0.333182	0.720695	1.011696
C	0.799424	1.739263	1.319780
C	-4.088963	0.387651	1.228121
C	-2.642822	-1.539486	-0.672782
C	-3.798262	1.093020	-1.731875
C	0.297127	-0.585984	0.567302
C	0.693036	-0.776490	-0.754550
C	0.550083	-1.606018	1.481374
C	1.311560	-1.947439	-1.164282
C	1.163856	-2.787454	1.089875
C	2.903702	1.415018	0.019064
C	1.533392	-2.938224	-0.230575
C	2.450992	2.666001	-1.570879
H	-1.641247	2.274523	0.317797
H	-0.872893	1.428912	-0.974045
H	1.387289	1.367870	2.159881
H	0.365206	2.696620	1.613905
H	-3.714223	-0.168773	2.088256
H	-5.070808	-0.024506	0.981651
H	-4.248319	1.421066	1.544540
H	-3.594574	-2.031780	-0.891011
H	-2.175558	-2.085288	0.148296
H	-2.006411	-1.663720	-1.550675
H	-4.751261	0.609556	-1.959040
H	-3.187078	1.044093	-2.636102
H	-4.009081	2.147831	-1.540454
H	-1.486914	1.255908	2.489848
H	0.516082	-0.014590	-1.502105
H	0.269235	-1.497991	2.519417
H	1.610763	-2.082262	-2.195412
H	1.348723	-3.577276	1.806407
H	3.358140	0.724741	0.712471
H	2.529575	3.207356	-2.500981

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	1.905033
Si1	C12	1.886319
Si1	C10	1.885465
Si1	C11	1.882319
F2	C19	1.343426
O3	C8	1.412962
O3	H34	0.963863
N4	C9	1.440240
N4	C18	1.335665
N4	N5	1.335191
N5	C20	1.309305
N6	C20	1.347116
N6	C18	1.311110
C7	C8	1.527789
C7	H21	1.098215
C7	H22	1.091921
C8	C9	1.554089
C8	C13	1.517295
C9	H24	1.091598
C9	H23	1.090545
C10	H26	1.092996
C10	H27	1.092457
C10	H25	1.090812
C11	H28	1.093531
C11	H30	1.091398
C11	H29	1.091057
C12	H33	1.092572
C12	H32	1.092505
C12	H31	1.092496
C13	C14	1.392957
C13	C15	1.392833
C14	C16	1.386208
C14	H35	1.081962
C15	C17	1.387725
C15	H36	1.080777
C16	C19	1.379374
C16	H37	1.082095
C17	C19	1.379448
C17	H38	1.082318
C18	H39	1.078800
C20	H40	1.079041

Solvation input


CPCM Dielectric	-0.02625122Eh
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	-1174.49437104	Eh
Nuclear Repulsion	1782.01630935	Eh
Electronic Energy	-2956.51068039	Eh
One Electron Energy	-5148.60999435	Eh
Two Electron Energy	2192.09931396	Eh
Potential Energy	-2344.52364879	Eh
Kinetic Energy	1170.02927775	Eh
Virial Ratio	2.00381622
Dispersion correction	-0.022744832	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.70145	24.58434	-1.11711
y	8.50162	-7.80630	0.69532
z	1.14290	0.07066	1.21356
μ [Debye]			4.54984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.49437104	Eh
Final Single Point Energy	-1174.51711587
CPCM Dielectric	-0.02625122	Eh
Nuclear Repulsion	1782.01630935	Eh
Dispersion correction	-0.022744832	Eh

Report data

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