simeconazole_CONF1_water

Title:	simeconazole_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206635
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_CONF1_water
Si	-3.240907	-0.004532	0.029643
F	2.323338	-3.911847	0.151842
O	-0.748734	1.533856	1.032010
N	1.742220	2.000232	-0.526316
N	1.966280	2.411507	0.727566
N	3.838629	1.558016	-0.156045
C	-1.824439	0.813012	-0.942339
C	-0.482542	0.968901	-0.232721
C	0.400123	1.934495	-1.054354
C	-2.704409	-1.557074	0.948946
C	-4.524971	-0.476035	-1.270273
C	-4.042556	1.205134	1.229711
C	0.251903	-0.363009	-0.109425
C	0.524834	-1.120797	-1.247433
C	0.710335	-0.832665	1.115623
C	1.219905	-2.317232	-1.172045
C	1.408732	-2.028817	1.214383
C	2.858677	1.476595	-1.026213
C	1.649711	-2.751720	0.066213
C	3.233575	2.128752	0.899003
H	-2.182677	1.802115	-1.253384
H	-1.687418	0.252344	-1.870566
H	-0.039919	2.932412	-1.052047
H	0.472842	1.607828	-2.089795
H	-3.579341	-2.075481	1.349361
H	-2.045426	-1.333205	1.788257
H	-2.178610	-2.257672	0.297907
H	-5.417238	-0.909977	-0.813853
H	-4.132494	-1.208341	-1.979129
H	-4.847057	0.393726	-1.847494
H	-4.924156	0.759326	1.696065
H	-4.372724	2.111175	0.716593
H	-3.366529	1.508162	2.029226
H	0.077107	1.891330	1.394318
H	0.196622	-0.785422	-2.223787
H	0.516439	-0.280876	2.024402
H	1.424417	-2.897401	-2.062158
H	1.756445	-2.388344	2.174029
H	2.918791	1.070094	-2.023124
H	3.741998	2.353132	1.823333

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	1.902501
Si1	C11	1.887039
Si1	C12	1.883108
Si1	C10	1.882375
F2	C19	1.344247
O3	C8	1.410524
O3	H34	0.970087
N4	C9	1.443735
N4	N5	1.338495
N4	C18	1.330627
N5	C20	1.309724
N6	C20	1.343487
N6	C18	1.313060
C7	C8	1.525958
C7	H21	1.097000
C7	H22	1.093036
C8	C9	1.544846
C8	C13	1.525974
C9	H23	1.090633
C9	H24	1.088181
C10	H25	1.092970
C10	H27	1.091400
C10	H26	1.090330
C11	H30	1.092432
C11	H29	1.092148
C11	H28	1.092138
C12	H31	1.092451
C12	H32	1.092342
C12	H33	1.089983
C13	C14	1.394201
C13	C15	1.389777
C14	C16	1.385736
C14	H35	1.083267
C15	C17	1.388629
C15	H36	1.080716
C16	C19	1.380868
C16	H37	1.081999
C17	C19	1.378025
C17	H38	1.082167
C18	H39	1.078280
C20	H40	1.078530

Solvation input


CPCM Dielectric	-0.02932016Eh
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	-1174.48999843	Eh
Nuclear Repulsion	1782.49947183	Eh
Electronic Energy	-2956.98947026	Eh
One Electron Energy	-5149.69893228	Eh
Two Electron Energy	2192.70946202	Eh
Potential Energy	-2344.54929547	Eh
Kinetic Energy	1170.05929704	Eh
Virial Ratio	2.00378673
Dispersion correction	-0.022471217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.08349	27.22929	-0.85420
y	5.99492	-5.54198	0.45295
z	-1.92600	0.38144	-1.54456
μ [Debye]			4.63173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.48999843	Eh
Final Single Point Energy	-1174.51246965
CPCM Dielectric	-0.02932016	Eh
Nuclear Repulsion	1782.49947183	Eh
Dispersion correction	-0.022471217	Eh

Report data

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