simeconazole_CONF15_water

Title:	simeconazole_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206625
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_CONF15_water
Si	-2.436059	0.401156	0.056133
F	0.566511	-5.252482	-0.559769
O	0.416050	0.553487	1.670896
N	1.901588	2.318572	-0.193947
N	1.683335	2.990288	0.942543
N	1.948811	4.416405	-0.762435
C	-0.685388	0.944268	-0.450827
C	0.505552	0.317236	0.284702
C	1.848014	0.875338	-0.243883
C	-2.795135	0.767861	1.867788
C	-2.776501	-1.417290	-0.303471
C	-3.594816	1.440264	-1.011183
C	0.541360	-1.186829	0.076720
C	0.571674	-1.710433	-1.215015
C	0.533917	-2.074379	1.147605
C	0.583296	-3.076946	-1.441336
C	0.539582	-3.447988	0.941029
C	2.044149	3.180736	-1.196689
C	0.562154	-3.924954	-0.351795
C	1.721554	4.239294	0.549116
H	-0.662747	2.033959	-0.322454
H	-0.588627	0.787051	-1.530282
H	2.001849	0.594473	-1.283329
H	2.674488	0.463382	0.336625
H	-3.853895	0.611293	2.085709
H	-2.560813	1.803885	2.122077
H	-2.222612	0.127179	2.537600
H	-2.539142	-1.674257	-1.337263
H	-3.836148	-1.636644	-0.148892
H	-2.207092	-2.088750	0.340397
H	-3.440618	2.509549	-0.850320
H	-4.641938	1.225232	-0.786869
H	-3.443568	1.246033	-2.075387
H	0.546682	1.501374	1.818717
H	0.575875	-1.053752	-2.076116
H	0.510831	-1.709135	2.163532
H	0.604684	-3.471861	-2.448505
H	0.525238	-4.132288	1.779347
H	2.221578	2.870216	-2.213866
H	1.582217	5.053646	1.242561

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	1.901796
Si1	C12	1.887227
Si1	C11	1.884665
Si1	C10	1.882950
F2	C19	1.343727
O3	C8	1.409028
O3	H34	0.968197
N4	C9	1.445091
N4	N5	1.338076
N4	C18	1.330091
N5	C20	1.310062
N6	C20	1.342825
N6	C18	1.313219
C7	C8	1.533789
C7	H21	1.097460
C7	H22	1.095127
C8	C9	1.546960
C8	C13	1.518799
C9	H24	1.090760
C9	H23	1.087657
C10	H25	1.092234
C10	H26	1.092207
C10	H27	1.089451
C11	H29	1.093098
C11	H28	1.091374
C11	H30	1.090711
C12	H33	1.092306
C12	H31	1.092257
C12	H32	1.092255
C13	C14	1.394152
C13	C15	1.390897
C14	C16	1.385177
C14	H35	1.082932
C15	C17	1.389067
C15	H36	1.079835
C16	C19	1.380820
C16	H37	1.082037
C17	C19	1.378187
C17	H38	1.082243
C18	H39	1.078217
C20	H40	1.078633

Solvation input


CPCM Dielectric	-0.02793464Eh
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	-1174.48842096	Eh
Nuclear Repulsion	1756.64070776	Eh
Electronic Energy	-2931.12912872	Eh
One Electron Energy	-5097.68452226	Eh
Two Electron Energy	2166.55539354	Eh
Potential Energy	-2344.54384787	Eh
Kinetic Energy	1170.05542691	Eh
Virial Ratio	2.00378870
Dispersion correction	-0.021742442	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.11355	18.27721	0.16365
y	9.60971	-9.69556	-0.08584
z	-0.10595	-1.03820	-1.14415
μ [Debye]			2.94589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.48842096	Eh
Final Single Point Energy	-1174.51016341
CPCM Dielectric	-0.02793464	Eh
Nuclear Repulsion	1756.64070776	Eh
Dispersion correction	-0.021742442	Eh

Report data

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