simeconazole_CONF2_water

Title:	simeconazole_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206621
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_CONF2_water
Si	-3.211115	-0.138893	-0.085270
F	2.316630	-3.826117	0.579084
O	-0.798248	1.651247	0.895580
N	1.723015	2.017566	-0.648661
N	1.920425	2.530880	0.571595
N	3.815544	1.625915	-0.206067
C	-1.817131	0.744501	-1.030340
C	-0.493778	0.984027	-0.308845
C	0.391495	1.891917	-1.191979
C	-4.535158	-0.467789	-1.388880
C	-3.960483	0.937411	1.265518
C	-2.660798	-1.781886	0.652999
C	0.253486	-0.320381	-0.053195
C	0.584419	-1.160023	-1.115771
C	0.653364	-0.691234	1.224926
C	1.277895	-2.342608	-0.915411
C	1.349547	-1.871814	1.448589
C	2.852802	1.465518	-1.084232
C	1.647195	-2.678980	0.372061
C	3.186469	2.274903	0.788002
H	-2.217492	1.708346	-1.367802
H	-1.638483	0.172116	-1.945044
H	-0.061142	2.880477	-1.277153
H	0.486875	1.485556	-2.196957
H	-4.873216	0.459138	-1.857713
H	-5.413454	-0.952030	-0.956922
H	-4.163661	-1.117098	-2.184666
H	-4.270798	1.910347	0.878742
H	-3.264254	1.115235	2.084689
H	-4.847494	0.458177	1.686331
H	-1.991318	-1.649464	1.503385
H	-2.141336	-2.406028	-0.076563
H	-3.529355	-2.344169	1.005200
H	0.015418	2.045365	1.246583
H	0.302087	-0.903143	-2.129457
H	0.411601	-0.072613	2.077590
H	1.526451	-2.987921	-1.747582
H	1.649904	-2.155734	2.448720
H	2.935209	0.980229	-2.043616
H	3.676053	2.577438	1.700145

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	1.901771
Si1	C10	1.886972
Si1	C12	1.883432
Si1	C11	1.882714
F2	C19	1.344219
O3	C8	1.410150
O3	H34	0.969837
N4	C9	1.443582
N4	N5	1.338464
N4	C18	1.330751
N5	C20	1.309665
N6	C20	1.343538
N6	C18	1.312925
C7	C8	1.526169
C7	H21	1.096890
C7	H22	1.093720
C8	C9	1.545283
C8	C13	1.524874
C9	H23	1.090590
C9	H24	1.088213
C10	H25	1.092374
C10	H27	1.092194
C10	H26	1.092008
C11	H30	1.092491
C11	H28	1.092014
C11	H29	1.089678
C12	H33	1.092977
C12	H32	1.091629
C12	H31	1.090365
C13	C14	1.394124
C13	C15	1.389614
C14	C16	1.385482
C14	H35	1.083170
C15	C17	1.388692
C15	H36	1.080822
C16	C19	1.380983
C16	H37	1.081997
C17	C19	1.378051
C17	H38	1.082168
C18	H39	1.078292
C20	H40	1.078529

Solvation input


CPCM Dielectric	-0.02929335Eh
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	-1174.48986478	Eh
Nuclear Repulsion	1784.45711199	Eh
Electronic Energy	-2958.94697677	Eh
One Electron Energy	-5153.60736139	Eh
Two Electron Energy	2194.66038462	Eh
Potential Energy	-2344.55199256	Eh
Kinetic Energy	1170.06212777	Eh
Virial Ratio	2.00378419
Dispersion correction	-0.022598000	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.80852	26.97231	-0.83621
y	4.66243	-4.35874	0.30369
z	-3.46134	1.87063	-1.59071
μ [Debye]			4.63264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.48986478	Eh
Final Single Point Energy	-1174.51246278
CPCM Dielectric	-0.02929335	Eh
Nuclear Repulsion	1784.45711199	Eh
Dispersion correction	-0.022598000	Eh

Report data

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