simeconazole_CONF54_octanol

Title:	simeconazole_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434189
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_CONF54_octanol
Si	-2.516306	0.429710	0.242792
F	0.720753	-5.242454	-0.807131
O	0.463652	0.532344	1.518165
N	1.882865	2.313516	-0.212026
N	1.400830	3.255838	-1.026849
N	2.335594	4.191312	0.778516
C	-0.827026	0.907805	-0.494189
C	0.435561	0.307670	0.126670
C	1.727130	0.906651	-0.489343
C	-2.732611	1.152429	1.971886
C	-2.821270	-1.426265	0.301548
C	-3.786266	1.224502	-0.902233
C	0.506525	-1.192470	-0.104662
C	0.452119	-1.699289	-1.402046
C	0.649881	-2.091013	0.947730
C	0.524958	-3.060766	-1.650595
C	0.721352	-3.458755	0.718976
C	2.434604	2.886208	0.861636
C	0.655020	-3.920403	-0.578215
C	1.695351	4.362911	-0.393946
H	-0.774245	2.003028	-0.447713
H	-0.855744	0.687196	-1.565237
H	1.743549	0.777349	-1.570219
H	2.595643	0.388832	-0.081388
H	-2.480337	2.215236	2.007893
H	-2.126498	0.639930	2.720504
H	-3.774135	1.064351	2.290623
H	-3.865557	-1.622011	0.559837
H	-2.204088	-1.927170	1.048121
H	-2.629513	-1.908148	-0.659099
H	-4.805299	1.057070	-0.545465
H	-3.727236	0.818319	-1.914872
H	-3.643393	2.305125	-0.978077
H	0.073229	1.389691	1.712099
H	0.345691	-1.034547	-2.250424
H	0.697772	-1.739268	1.968157
H	0.479256	-3.443006	-2.662138
H	0.824780	-4.151681	1.544194
H	2.899949	2.323169	1.655813
H	1.441941	5.332310	-0.795067

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	C11	1.881781
Si1	C10	1.886499
Si1	C7	1.904044
Si1	C12	1.885623
F2	C19	1.343333
O3	C8	1.409796
O3	H34	0.961813
N4	C18	1.336092
N4	C9	1.442369
N4	N5	1.335764
N5	C20	1.308785
N6	C20	1.346857
N6	C18	1.311491
C7	H21	1.097479
C7	H22	1.093909
C7	C8	1.529625
C8	C13	1.519530
C8	C9	1.551258
C9	H24	1.090357
C9	H23	1.088706
C10	H25	1.092931
C10	H27	1.092759
C10	H26	1.091081
C11	H29	1.090500
C11	H28	1.093419
C11	H30	1.091707
C12	H32	1.092660
C12	H33	1.092662
C12	H31	1.092586
C13	C15	1.391208
C13	C14	1.393926
C14	H35	1.083030
C14	C16	1.385894
C15	C17	1.388580
C15	H36	1.080412
C16	C19	1.380540
C16	H37	1.082319
C17	H38	1.082510
C17	C19	1.378486
C18	H39	1.079016
C20	H40	1.079282

Solvation input


CPCM Dielectric	-0.02460095Eh
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	-1174.49570675	Eh
Nuclear Repulsion	1747.39352400	Eh
Electronic Energy	-2921.88923074	Eh
One Electron Energy	-5078.97528339	Eh
Two Electron Energy	2157.08605265	Eh
Potential Energy	-2344.51985647	Eh
Kinetic Energy	1170.02414972	Eh
Virial Ratio	2.00382176
Dispersion correction	-0.021503302	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.34066	18.92248	-0.41818
y	9.64955	-10.07793	-0.42838
z	2.76708	-2.96532	-0.19824
μ [Debye]			1.60291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.49570675	Eh
Final Single Point Energy	-1174.51721005
CPCM Dielectric	-0.02460095	Eh
Nuclear Repulsion	1747.393524	Eh
Dispersion correction	-0.021503302	Eh

Report data

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