simeconazole_CONF50_octanol

Title:	simeconazole_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206650
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_CONF50_octanol
Si	-2.555134	0.379485	0.078931
F	1.090606	-5.267370	-0.213851
O	0.301529	0.686076	1.446739
N	1.776208	2.347742	-0.356840
N	1.293675	3.185058	-1.279317
N	2.108079	4.330924	0.462234
C	-0.852349	0.776330	-0.676938
C	0.389186	0.316702	0.088196
C	1.694676	0.914271	-0.500016
C	-2.741365	-1.396074	0.670855
C	-3.797442	0.709644	-1.300148
C	-2.928472	1.551950	1.509889
C	0.554857	-1.193066	0.027482
C	0.719666	-1.959250	1.177161
C	0.588958	-1.840206	-1.206507
C	0.897220	-3.334200	1.104040
C	0.769538	-3.211277	-1.300039
C	2.255651	3.045579	0.676945
C	0.917910	-3.937486	-0.135520
C	1.513612	4.359967	-0.745892
H	-0.826390	1.865468	-0.806809
H	-0.827643	0.386320	-1.697825
H	1.791786	0.677516	-1.558392
H	2.552897	0.482445	0.015905
H	-3.780786	-1.583121	0.954463
H	-2.124731	-1.606637	1.545245
H	-2.479446	-2.123615	-0.099515
H	-3.708907	1.727142	-1.688311
H	-4.825598	0.584188	-0.952814
H	-3.654824	0.028636	-2.142541
H	-2.348435	1.324715	2.406281
H	-3.982769	1.486865	1.790581
H	-2.735192	2.594201	1.244376
H	-0.081592	1.566656	1.513935
H	0.703403	-1.496763	2.153418
H	0.472878	-1.281248	-2.126585
H	1.016941	-3.923589	2.003924
H	0.794286	-3.702480	-2.264074
H	2.708075	2.582305	1.539805
H	1.240150	5.273843	-1.250327

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	1.904810
Si1	C12	1.887246
Si1	C11	1.885257
Si1	C10	1.880868
F2	C19	1.343336
O3	C8	1.410589
O3	H34	0.962662
N4	C9	1.442909
N4	C18	1.336246
N4	N5	1.336001
N5	C20	1.308941
N6	C20	1.346775
N6	C18	1.311484
C7	C8	1.529084
C7	H21	1.097161
C7	H22	1.093128
C8	C9	1.551575
C8	C13	1.520044
C9	H24	1.090501
C9	H23	1.088872
C10	H25	1.093534
C10	H27	1.091507
C10	H26	1.090473
C11	H28	1.092617
C11	H30	1.092583
C11	H29	1.092467
C12	H32	1.092962
C12	H33	1.092768
C12	H31	1.091603
C13	C15	1.393801
C13	C14	1.391388
C14	C16	1.388294
C14	H35	1.080387
C15	C17	1.386071
C15	H36	1.082798
C16	C19	1.378728
C16	H37	1.082360
C17	C19	1.380398
C17	H38	1.082246
C18	H39	1.078813
C20	H40	1.079076

Solvation input


CPCM Dielectric	-0.02456427Eh
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	-1174.49569291	Eh
Nuclear Repulsion	1746.07043294	Eh
Electronic Energy	-2920.56612585	Eh
One Electron Energy	-5076.34355711	Eh
Two Electron Energy	2155.77743125	Eh
Potential Energy	-2344.51732256	Eh
Kinetic Energy	1170.02162965	Eh
Virial Ratio	2.00382392
Dispersion correction	-0.021379167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.03941	19.70864	-0.33078
y	9.35156	-9.79318	-0.44162
z	0.86813	-1.06035	-0.19222
μ [Debye]			1.48513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.49569291	Eh
Final Single Point Energy	-1174.51707208
CPCM Dielectric	-0.02456427	Eh
Nuclear Repulsion	1746.07043294	Eh
Dispersion correction	-0.021379167	Eh

Report data

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