simeconazole_CONF31_water

Title:	simeconazole_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206614
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_CONF31_water
Si	-3.240470	0.040567	0.151865
F	2.189979	-3.939441	-0.508419
O	-0.608412	1.302936	1.319288
N	1.773528	2.013943	-0.257939
N	2.735700	1.402578	-0.954671
N	3.504470	2.022233	1.059661
C	-1.857919	1.012019	-0.724748
C	-0.483782	0.996189	-0.054367
C	0.410218	2.058754	-0.730132
C	-3.910524	1.021296	1.616032
C	-2.695603	-1.665724	0.728988
C	-4.620676	-0.150364	-1.117953
C	0.203544	-0.352345	-0.152665
C	0.839657	-0.925336	0.943427
C	0.272411	-1.014219	-1.375386
C	1.511202	-2.135272	0.832266
C	0.936075	-2.223460	-1.507342
C	2.243446	2.363705	0.939523
C	1.544517	-2.765422	-0.393070
C	3.746638	1.436535	-0.127208
H	-2.200765	2.052345	-0.803813
H	-1.785213	0.666358	-1.758775
H	0.001854	3.053614	-0.543097
H	0.433387	1.913313	-1.807990
H	-4.143018	2.050647	1.334209
H	-3.209713	1.058391	2.451088
H	-4.833893	0.573243	1.990217
H	-2.259072	-2.254063	-0.079983
H	-3.554717	-2.221865	1.112557
H	-1.956661	-1.612936	1.529075
H	-4.296180	-0.739855	-1.978151
H	-4.958089	0.817320	-1.495568
H	-5.490381	-0.652586	-0.688837
H	-1.118640	2.116867	1.402216
H	0.821351	-0.440562	1.908423
H	-0.190393	-0.590615	-2.257311
H	1.999094	-2.576172	1.691695
H	0.979919	-2.730534	-2.462099
H	1.653364	2.881546	1.677421
H	4.707436	1.026236	-0.396246

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	1.903580
Si1	C10	1.885361
Si1	C12	1.885169
Si1	C11	1.881855
F2	C19	1.344711
O3	C8	1.412995
O3	H34	0.964206
N4	C9	1.443464
N4	N5	1.336031
N4	C18	1.333068
N5	C20	1.306845
N6	C20	1.345491
N6	C18	1.311952
C7	C8	1.529024
C7	H21	1.098213
C7	H22	1.092694
C8	C9	1.544325
C8	C13	1.516781
C9	H23	1.091554
C9	H24	1.087873
C10	H27	1.092418
C10	H25	1.092264
C10	H26	1.090794
C11	H29	1.092929
C11	H28	1.091392
C11	H30	1.090395
C12	H32	1.092178
C12	H33	1.092133
C12	H31	1.092125
C13	C15	1.392073
C13	C14	1.390819
C14	C16	1.388263
C14	H35	1.080073
C15	C17	1.385686
C15	H36	1.082321
C16	C19	1.378277
C16	H37	1.082150
C17	C19	1.380408
C17	H38	1.081946
C18	H39	1.077427
C20	H40	1.078823

Solvation input


CPCM Dielectric	-0.03545930Eh
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	-1174.48766698	Eh
Nuclear Repulsion	1782.19519749	Eh
Electronic Energy	-2956.68286446	Eh
One Electron Energy	-5149.19363593	Eh
Two Electron Energy	2192.51077147	Eh
Potential Energy	-2344.55926273	Eh
Kinetic Energy	1170.07159575	Eh
Virial Ratio	2.00377419
Dispersion correction	-0.022684152	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.46019	26.90292	-2.55727
y	7.84043	-6.29387	1.54656
z	1.19933	-1.78666	-0.58734
μ [Debye]			7.74162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.48766698	Eh
Final Single Point Energy	-1174.51035113
CPCM Dielectric	-0.0354593	Eh
Nuclear Repulsion	1782.19519749	Eh
Dispersion correction	-0.022684152	Eh

Report data

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