simeconazole_CONF4_octanol

Title:	simeconazole_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434193
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20FN3OSi
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
simeconazole_CONF4_octanol
Si	-3.173231	-0.181708	-0.090977
F	2.159514	-3.902290	0.560921
O	-0.754391	1.677634	0.946363
N	1.753626	2.035070	-0.616708
N	1.955854	2.505842	0.616992
N	3.885836	1.824861	-0.276962
C	-1.813207	0.812396	-0.975633
C	-0.476117	1.017082	-0.264228
C	0.416027	1.915688	-1.149607
C	-4.656930	-0.108226	-1.255172
C	-3.666096	0.557885	1.567415
C	-2.695771	-1.989728	0.138601
C	0.234429	-0.311159	-0.028310
C	0.574688	-1.128709	-1.104888
C	0.565380	-0.740234	1.251401
C	1.220852	-2.339729	-0.918753
C	1.214900	-1.950182	1.460580
C	2.910142	1.623299	-1.132954
C	1.531127	-2.730111	0.369202
C	3.248633	2.361181	0.777740
H	-2.234643	1.795657	-1.218429
H	-1.646348	0.324032	-1.941080
H	-0.028442	2.909379	-1.228400
H	0.502741	1.512389	-2.156830
H	-5.507769	-0.662373	-0.851462
H	-4.425909	-0.540036	-2.231971
H	-4.991445	0.917848	-1.425589
H	-3.892058	1.622973	1.487712
H	-2.883480	0.443836	2.317400
H	-4.562260	0.064857	1.951780
H	-2.356372	-2.442587	-0.795267
H	-3.559468	-2.566255	0.481165
H	-1.902454	-2.125835	0.874788
H	0.069262	2.056049	1.292192
H	0.334090	-0.832653	-2.118960
H	0.307573	-0.141692	2.113932
H	1.478291	-2.966539	-1.762665
H	1.467498	-2.275779	2.461529
H	2.993881	1.197904	-2.120672
H	3.746226	2.657608	1.687953

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	C12	1.884041
Si1	C10	1.887356
Si1	C11	1.881536
Si1	C7	1.902768
F2	C19	1.343737
O3	C8	1.406875
O3	H34	0.970155
N4	N5	1.335866
N4	C18	1.331764
N4	C9	1.444785
N5	C20	1.310742
N6	C20	1.343898
N6	C18	1.313518
C7	C8	1.528333
C7	H21	1.096978
C7	H22	1.094728
C8	C13	1.524715
C8	C9	1.545092
C9	H24	1.088424
C9	H23	1.091413
C10	H26	1.092688
C10	H25	1.092697
C10	H27	1.092598
C11	H29	1.089942
C11	H28	1.091707
C11	H30	1.092668
C12	H33	1.090802
C12	H32	1.093483
C12	H31	1.091963
C13	C14	1.393981
C13	C15	1.389710
C14	C16	1.385187
C14	H35	1.083457
C15	H36	1.081054
C15	C17	1.389103
C16	C19	1.381122
C16	H37	1.082291
C17	C19	1.378185
C17	H38	1.082459
C18	H39	1.078684
C20	H40	1.078868

Solvation input


CPCM Dielectric	-0.02517259Eh
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	-1174.49911491	Eh
Nuclear Repulsion	1780.20089569	Eh
Electronic Energy	-2954.70001060	Eh
One Electron Energy	-5145.08869836	Eh
Two Electron Energy	2190.38868776	Eh
Potential Energy	-2344.53583593	Eh
Kinetic Energy	1170.03672102	Eh
Virial Ratio	2.00381389
Dispersion correction	-0.022428333	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.33891	26.53678	-0.80213
y	4.48104	-4.15365	0.32739
z	-3.54698	2.05959	-1.48739
μ [Debye]			4.37523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.49911491	Eh
Final Single Point Energy	-1174.52154324
CPCM Dielectric	-0.02517259	Eh
Nuclear Repulsion	1780.20089569	Eh
Dispersion correction	-0.022428333	Eh

Report data

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