simeconazole_CONF47_water

Title:	simeconazole_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206608
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_CONF47_water
Si	-3.187312	0.069221	0.170831
F	2.088424	-4.098611	-0.361891
O	-0.494068	1.342034	1.200041
N	1.826100	2.006255	-0.384835
N	2.139978	2.864450	0.589164
N	3.879952	1.519509	0.141545
C	-1.804238	0.954146	-0.791040
C	-0.414897	0.943052	-0.149932
C	0.492127	1.922511	-0.927771
C	-3.767127	1.116242	1.627175
C	-2.685959	-1.638752	0.782666
C	-4.621381	-0.110425	-1.039873
C	0.225268	-0.432629	-0.178512
C	0.260979	-1.160389	-1.365881
C	0.853448	-0.969068	0.940615
C	0.885247	-2.395373	-1.440134
C	1.481726	-2.205947	0.888014
C	2.865266	1.207149	-0.627541
C	1.484182	-2.899687	-0.303107
C	3.375025	2.536322	0.863788
H	-2.125002	1.996306	-0.919708
H	-1.766701	0.549782	-1.805805
H	0.063080	2.924677	-0.912629
H	0.564138	1.619334	-1.971528
H	-4.696198	0.717847	2.041360
H	-3.964348	2.147751	1.327107
H	-3.037165	1.142471	2.437012
H	-1.924521	-1.590286	1.561742
H	-2.291640	-2.264421	-0.020018
H	-3.553008	-2.153562	1.204273
H	-5.492729	-0.560098	-0.558770
H	-4.355208	-0.744004	-1.888689
H	-4.935119	0.855760	-1.441054
H	-0.930681	2.200533	1.238992
H	-0.197148	-0.769708	-2.265302
H	0.863427	-0.432080	1.877599
H	0.903563	-2.951817	-2.367800
H	1.963496	-2.617249	1.765258
H	2.849399	0.434114	-1.379634
H	3.941302	3.059217	1.618496

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	1.902940
Si1	C12	1.885373
Si1	C10	1.885040
Si1	C11	1.882251
F2	C19	1.343869
O3	C8	1.409923
O3	H34	0.963934
N4	C9	1.442663
N4	N5	1.335549
N4	C18	1.333170
N5	C20	1.307068
N6	C20	1.345546
N6	C18	1.310973
C7	C8	1.530167
C7	H21	1.097972
C7	H22	1.093008
C8	C9	1.545013
C8	C13	1.517605
C9	H23	1.090251
C9	H24	1.089280
C10	H25	1.092447
C10	H26	1.092221
C10	H27	1.090582
C11	H30	1.092957
C11	H29	1.091444
C11	H28	1.090457
C12	H31	1.092206
C12	H33	1.092196
C12	H32	1.092135
C13	C14	1.393110
C13	C15	1.390979
C14	C16	1.385788
C14	H35	1.082345
C15	C17	1.388297
C15	H36	1.079998
C16	C19	1.380538
C16	H37	1.081910
C17	C19	1.378423
C17	H38	1.082048
C18	H39	1.078647
C20	H40	1.078737

Solvation input


CPCM Dielectric	-0.03426416Eh
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	-1174.48772871	Eh
Nuclear Repulsion	1775.41051820	Eh
Electronic Energy	-2949.89824691	Eh
One Electron Energy	-5135.35460934	Eh
Two Electron Energy	2185.45636243	Eh
Potential Energy	-2344.56148279	Eh
Kinetic Energy	1170.07375408	Eh
Virial Ratio	2.00377239
Dispersion correction	-0.022481027	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.54605	26.41776	-2.12828
y	7.13075	-6.51887	0.61188
z	-0.13567	-1.41914	-1.55481
μ [Debye]			6.87763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.48772871	Eh
Final Single Point Energy	-1174.51020973
CPCM Dielectric	-0.03426416	Eh
Nuclear Repulsion	1775.4105182	Eh
Dispersion correction	-0.022481027	Eh

Report data

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