simeconazole_CONF19_water

Title:	simeconazole_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206622
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_CONF19_water
Si	-3.442446	0.776613	-0.261504
F	3.251493	-3.983566	0.137942
O	-0.711519	0.696530	1.580008
N	1.230849	1.689954	-0.468712
N	1.639057	2.122302	0.729499
N	3.390758	1.859654	-0.640571
C	-1.933977	-0.379674	-0.131726
C	-0.567728	0.171750	0.279686
C	-0.141697	1.296519	-0.685106
C	-3.371527	1.816520	-1.834439
C	-3.650344	1.910468	1.224496
C	-4.927799	-0.376756	-0.380956
C	0.472706	-0.947067	0.252380
C	0.853224	-1.528058	-0.957406
C	1.054656	-1.425010	1.420766
C	1.787909	-2.549272	-1.008044
C	1.991848	-2.450505	1.392625
C	2.284564	1.522898	-1.263115
C	2.344067	-2.993108	0.175996
C	2.936311	2.211730	0.573499
H	-1.844205	-0.888241	-1.096967
H	-2.199169	-1.169247	0.580178
H	-0.780382	2.168582	-0.541521
H	-0.233711	0.992112	-1.726190
H	-3.136560	1.206755	-2.709350
H	-2.633721	2.619127	-1.786684
H	-4.339952	2.287411	-2.019230
H	-3.683259	1.353356	2.161963
H	-4.586975	2.466892	1.142688
H	-2.843458	2.639941	1.302127
H	-5.029377	-0.995559	0.513149
H	-4.845856	-1.051120	-1.236129
H	-5.857784	0.183858	-0.496968
H	0.081816	1.212425	1.789996
H	0.416547	-1.194083	-1.890799
H	0.782458	-1.007897	2.380018
H	2.075516	-2.991006	-1.952896
H	2.437601	-2.815770	2.308524
H	2.202396	1.176540	-2.280920
H	3.578159	2.549798	1.371616

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	1.905078
Si1	C10	1.886945
Si1	C12	1.884357
Si1	C11	1.880703
F2	C19	1.343829
O3	C8	1.409577
O3	H34	0.969342
N4	C9	1.444126
N4	N5	1.337635
N4	C18	1.330150
N5	C20	1.309657
N6	C20	1.343297
N6	C18	1.313252
C7	C8	1.529694
C7	H22	1.095701
C7	H21	1.094710
C8	C9	1.541892
C8	C13	1.528071
C9	H23	1.090426
C9	H24	1.088571
C10	H27	1.092581
C10	H25	1.092013
C10	H26	1.091245
C11	H29	1.092510
C11	H28	1.091009
C11	H30	1.090515
C12	H32	1.092155
C12	H31	1.092089
C12	H33	1.092071
C13	C14	1.394965
C13	C15	1.390044
C14	C16	1.385308
C14	H35	1.083258
C15	C17	1.389518
C15	H36	1.080851
C16	C19	1.381395
C16	H37	1.081939
C17	C19	1.377920
C17	H38	1.082121
C18	H39	1.078259
C20	H40	1.078540

Solvation input


CPCM Dielectric	-0.03006296Eh
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	-1174.48787995	Eh
Nuclear Repulsion	1754.32064012	Eh
Electronic Energy	-2928.80852007	Eh
One Electron Energy	-5093.12627390	Eh
Two Electron Energy	2164.31775383	Eh
Potential Energy	-2344.54222236	Eh
Kinetic Energy	1170.05434241	Eh
Virial Ratio	2.00378917
Dispersion correction	-0.021290416	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.36824	30.06127	-1.30697
y	11.83927	-11.59192	0.24735
z	-4.00240	2.65621	-1.34619
μ [Debye]			4.81037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.48787995	Eh
Final Single Point Energy	-1174.50917036
CPCM Dielectric	-0.03006296	Eh
Nuclear Repulsion	1754.32064012	Eh
Dispersion correction	-0.021290416	Eh

Report data

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