simeconazole_CONF22_water

Title:	simeconazole_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434177
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_CONF22_water
Si	-3.168785	-0.197560	-0.140680
F	2.078518	-3.867071	0.545989
O	-0.680238	1.784481	1.000467
N	1.762331	2.051405	-0.557131
N	2.739489	1.346845	-1.135204
N	3.473877	2.284674	0.765259
C	-1.837451	0.908873	-0.938255
C	-0.497683	1.087324	-0.214815
C	0.407160	2.001932	-1.056581
C	-2.728323	-2.025851	-0.211413
C	-4.736155	0.107968	-1.136660
C	-3.485321	0.257804	1.664520
C	0.200679	-0.246632	0.005703
C	0.388320	-1.123018	-1.061984
C	0.690136	-0.613712	1.253245
C	1.020448	-2.342205	-0.892211
C	1.321631	-1.836578	1.447230
C	2.212313	2.590960	0.576110
C	1.471571	-2.680914	0.369160
C	3.738079	1.520909	-0.310461
H	-2.280679	1.899463	-1.092723
H	-1.669872	0.510552	-1.943863
H	-0.007747	3.010456	-1.075369
H	0.457732	1.647264	-2.082866
H	-2.481258	-2.351198	-1.223254
H	-3.578711	-2.624429	0.124935
H	-1.881484	-2.272598	0.430618
H	-4.590072	-0.135109	-2.191265
H	-5.051623	1.151978	-1.083517
H	-5.564742	-0.503505	-0.773506
H	-3.682848	1.322007	1.806024
H	-2.670919	-0.030286	2.335214
H	-4.366844	-0.279520	2.021917
H	-1.268828	1.284453	1.575867
H	0.035147	-0.866460	-2.052744
H	0.591582	0.048134	2.102646
H	1.156966	-3.017534	-1.726423
H	1.691955	-2.118225	2.424211
H	1.607442	3.211198	1.216357
H	4.705967	1.083171	-0.499015

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	1.888465
Si1	C10	1.881929
Si1	C11	1.882013
Si1	C7	1.905983
F2	C19	1.344106
O3	C8	1.412892
O3	H34	0.963095
N4	N5	1.336193
N4	C9	1.445125
N4	C18	1.333356
N5	C20	1.306783
N6	C20	1.345479
N6	C18	1.311919
C7	C8	1.533032
C7	H22	1.094527
C7	H21	1.096166
C8	C9	1.537472
C8	C13	1.521767
C9	H24	1.087018
C9	H23	1.090698
C10	H25	1.091198
C10	H26	1.092971
C10	H27	1.090974
C11	H28	1.092071
C11	H30	1.091942
C11	H29	1.091925
C12	H31	1.091590
C12	H32	1.093653
C12	H33	1.092489
C13	C14	1.393993
C13	C15	1.389488
C14	H35	1.082663
C14	C16	1.383772
C15	H36	1.081312
C15	C17	1.389898
C16	C19	1.381772
C16	H37	1.081950
C17	C19	1.377541
C17	H38	1.082108
C18	H39	1.077256
C20	H40	1.078876

Solvation input


CPCM Dielectric	-0.03051042Eh
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	-1174.48724836	Eh
Nuclear Repulsion	1786.42396474	Eh
Electronic Energy	-2960.91121310	Eh
One Electron Energy	-5157.43420520	Eh
Two Electron Energy	2196.52299209	Eh
Potential Energy	-2344.55190333	Eh
Kinetic Energy	1170.06465497	Eh
Virial Ratio	2.00377979
Dispersion correction	-0.022847674	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.78933	26.12947	-2.65985
y	4.47867	-4.26838	0.21029
z	-2.18894	1.66233	-0.52660
μ [Debye]			6.91273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.48724836	Eh
Final Single Point Energy	-1174.51009604
CPCM Dielectric	-0.03051042	Eh
Nuclear Repulsion	1786.42396474	Eh
Dispersion correction	-0.022847674	Eh

Report data

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