simeconazole_CONF69_water

Title:	simeconazole_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206591
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_CONF69_water
Si	-3.133196	-0.074408	0.035279
F	1.960243	-4.064549	0.039341
O	-0.490368	1.543258	1.165057
N	1.845292	2.045298	-0.473997
N	2.169137	2.935328	0.468022
N	3.899936	1.567122	0.056719
C	-1.800004	1.021950	-0.791498
C	-0.412032	1.038443	-0.148169
C	0.507826	1.940709	-1.003023
C	-2.534885	-1.128453	1.477436
C	-3.820298	-1.225556	-1.289747
C	-4.504109	1.056716	0.659766
C	0.206906	-0.343642	-0.072168
C	0.105131	-1.215455	-1.153486
C	0.936533	-0.753923	1.039444
C	0.690944	-2.471850	-1.127386
C	1.529617	-2.007419	1.085614
C	2.879161	1.232502	-0.694384
C	1.392449	-2.847322	0.000185
C	3.404346	2.611126	0.747129
H	-2.177701	2.051632	-0.806041
H	-1.730646	0.743168	-1.846612
H	0.092235	2.946819	-1.071448
H	0.575380	1.548911	-2.017013
H	-3.395984	-1.619765	1.938131
H	-2.042913	-0.538313	2.250665
H	-1.841654	-1.910111	1.165483
H	-4.188502	-0.673240	-2.156823
H	-4.648939	-1.827072	-0.910318
H	-3.053880	-1.917704	-1.646525
H	-5.322697	0.483298	1.100073
H	-4.926750	1.663367	-0.143890
H	-4.137812	1.742791	1.426743
H	-0.834861	2.442336	1.123009
H	-0.436646	-0.928832	-2.045335
H	1.047107	-0.103194	1.894478
H	0.600221	-3.142719	-1.971252
H	2.089660	-2.321771	1.956396
H	2.853241	0.433262	-1.418151
H	3.979189	3.157725	1.478141

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	1.913887
Si1	C11	1.884926
Si1	C12	1.883833
Si1	C10	1.883827
F2	C19	1.343713
O3	C8	1.409091
O3	H34	0.963735
N4	C9	1.442090
N4	N5	1.335825
N4	C18	1.333451
N5	C20	1.307191
N6	C20	1.346187
N6	C18	1.310766
C7	C8	1.529905
C7	H21	1.096864
C7	H22	1.093524
C8	C9	1.546285
C8	C13	1.516252
C9	H23	1.090713
C9	H24	1.089149
C10	H25	1.093215
C10	H27	1.090355
C10	H26	1.090039
C11	H30	1.092591
C11	H28	1.091993
C11	H29	1.091986
C12	H33	1.092303
C12	H31	1.092138
C12	H32	1.092023
C13	C14	1.392718
C13	C15	1.391534
C14	C16	1.386502
C14	H35	1.082160
C15	C17	1.387491
C15	H36	1.080166
C16	C19	1.380038
C16	H37	1.081853
C17	C19	1.379278
C17	H38	1.082001
C18	H39	1.078562
C20	H40	1.078700

Solvation input


CPCM Dielectric	-0.03365471Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Si	2.4700
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1174.48550280	Eh
Nuclear Repulsion	1780.77780116	Eh
Electronic Energy	-2955.26330396	Eh
One Electron Energy	-5146.10603226	Eh
Two Electron Energy	2190.84272830	Eh
Potential Energy	-2344.55487265	Eh
Kinetic Energy	1170.06936984	Eh
Virial Ratio	2.00377425
Dispersion correction	-0.022759697	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.85806	25.83983	-2.01823
y	5.78789	-5.20429	0.58359
z	-1.86606	0.25370	-1.61236
μ [Debye]			6.73148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.4855028	Eh
Final Single Point Energy	-1174.5082625
CPCM Dielectric	-0.03365471	Eh
Nuclear Repulsion	1780.77780116	Eh
Dispersion correction	-0.022759697	Eh

Report data

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