simeconazole_CONF71_water

Title:	simeconazole_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206589
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_CONF71_water
Si	-3.116713	-0.205659	-0.137543
F	2.052306	-3.999083	0.603329
O	-0.550426	1.645904	0.945716
N	1.813443	2.049011	-0.621219
N	2.039988	3.113199	0.153093
N	3.840971	1.774699	0.117214
C	-1.773889	0.860796	-0.982348
C	-0.414392	0.983890	-0.288768
C	0.522734	1.796083	-1.212539
C	-3.336912	-1.804552	-1.111657
C	-4.718477	0.784948	-0.212202
C	-2.767288	-0.644207	1.658990
C	0.223251	-0.365399	-0.018249
C	0.255821	-1.331838	-1.021349
C	0.842194	-0.652744	1.194453
C	0.869226	-2.559284	-0.823866
C	1.458755	-1.877017	1.413175
C	2.887638	1.259350	-0.620685
C	1.459134	-2.810891	0.398479
C	3.263009	2.904639	0.564867
H	-2.176485	1.873162	-1.108240
H	-1.649100	0.487577	-2.003720
H	0.071864	2.759361	-1.453064
H	0.675584	1.267253	-2.152601
H	-4.183895	-2.380718	-0.732314
H	-2.454879	-2.444749	-1.046842
H	-3.523501	-1.610907	-2.170179
H	-4.637845	1.710867	0.361780
H	-5.559501	0.220456	0.196073
H	-4.977614	1.059925	-1.236889
H	-1.891670	-1.285519	1.765107
H	-3.621998	-1.187631	2.069975
H	-2.608565	0.237127	2.280240
H	-0.952643	2.506548	0.783492
H	-0.198317	-1.140526	-1.985242
H	0.848726	0.074611	1.992807
H	0.885373	-3.303106	-1.609335
H	1.932481	-2.094952	2.361297
H	2.940780	0.339596	-1.181657
H	3.765878	3.605138	1.213092

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	1.911596
Si1	C10	1.885164
Si1	C11	1.884814
Si1	C12	1.882008
F2	C19	1.343732
O3	C8	1.407380
O3	H34	0.963744
N4	C9	1.442069
N4	N5	1.335432
N4	C18	1.333214
N5	C20	1.307224
N6	C20	1.345807
N6	C18	1.311077
C7	C8	1.531156
C7	H21	1.096730
C7	H22	1.094562
C8	C9	1.546356
C8	C13	1.516690
C9	H23	1.090431
C9	H24	1.089376
C10	H25	1.092359
C10	H27	1.092146
C10	H26	1.091804
C11	H28	1.092375
C11	H30	1.092130
C11	H29	1.092090
C12	H32	1.093045
C12	H31	1.090527
C12	H33	1.089906
C13	C14	1.393296
C13	C15	1.391511
C14	C16	1.386322
C14	H35	1.082558
C15	C17	1.388103
C15	H36	1.080026
C16	C19	1.380371
C16	H37	1.081893
C17	C19	1.379032
C17	H38	1.082057
C18	H39	1.078639
C20	H40	1.078783

Solvation input


CPCM Dielectric	-0.03357238Eh
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	-1174.48586505	Eh
Nuclear Repulsion	1777.41390429	Eh
Electronic Energy	-2951.89976934	Eh
One Electron Energy	-5139.31609706	Eh
Two Electron Energy	2187.41632772	Eh
Potential Energy	-2344.55310971	Eh
Kinetic Energy	1170.06724466	Eh
Virial Ratio	2.00377638
Dispersion correction	-0.022611178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.80961	25.83560	-1.97401
y	4.37350	-4.13307	0.24043
z	-4.05287	2.31753	-1.73534
μ [Debye]			6.70858

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.48586505	Eh
Final Single Point Energy	-1174.50847623
CPCM Dielectric	-0.03357238	Eh
Nuclear Repulsion	1777.41390429	Eh
Dispersion correction	-0.022611178	Eh

Report data

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