simeconazole_CONF3_gas

Title:	simeconazole_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434210
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_CONF3_gas
Si	-3.201867	-0.150126	-0.074188
F	2.236006	-3.938676	0.485529
O	-0.767965	1.586976	0.912722
N	1.734672	2.031142	-0.587278
N	1.870725	2.531877	0.645321
N	3.864094	1.924032	-0.163473
C	-1.806494	0.741798	-1.020957
C	-0.474879	0.946366	-0.298818
C	0.422923	1.861366	-1.163833
C	-4.606110	-0.305172	-1.329868
C	-3.820483	0.843315	1.398129
C	-2.691598	-1.878065	0.473989
C	0.252781	-0.376986	-0.079662
C	0.553590	-1.211673	-1.153801
C	0.650511	-0.778985	1.189175
C	1.220042	-2.412713	-0.976218
C	1.320405	-1.977337	1.389160
C	2.934013	1.662724	-1.048515
C	1.594935	-2.779623	0.301808
C	3.164052	2.448257	0.857229
H	-2.200298	1.721566	-1.317351
H	-1.648269	0.192077	-1.953762
H	-0.051507	2.839180	-1.271025
H	0.555987	1.443001	-2.160971
H	-5.472257	-0.803435	-0.890842
H	-4.310149	-0.886181	-2.205132
H	-4.943048	0.670542	-1.684647
H	-4.730287	0.398422	1.805605
H	-4.055133	1.871351	1.119072
H	-3.080295	0.885365	2.195116
H	-3.560097	-2.429278	0.840551
H	-1.954491	-1.856616	1.275971
H	-2.259698	-2.456227	-0.344261
H	0.031878	2.030363	1.237925
H	0.258225	-0.937836	-2.160014
H	0.421063	-0.163083	2.046809
H	1.443441	-3.057062	-1.815849
H	1.622781	-2.284582	2.381294
H	3.080287	1.217911	-2.020502
H	3.612943	2.781279	1.779629

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	1.883254
Si1	C10	1.890151
Si1	C7	1.907607
Si1	C11	1.880779
F2	C19	1.337210
O3	H34	0.970617
O3	C8	1.401467
N4	N5	1.337365
N4	C18	1.336746
N4	C9	1.442888
N5	C20	1.313237
N6	C20	1.344137
N6	C18	1.310203
C7	C8	1.528572
C7	H21	1.096757
C7	H22	1.094236
C8	C13	1.526034
C8	C9	1.546455
C9	H24	1.089504
C9	H23	1.092105
C10	H27	1.091519
C10	H26	1.091445
C10	H25	1.091430
C11	H30	1.088501
C11	H29	1.090776
C11	H28	1.091655
C12	H32	1.089478
C12	H31	1.092014
C12	H33	1.091028
C13	C14	1.393184
C13	C15	1.389151
C14	C16	1.384988
C14	H35	1.083832
C15	H36	1.080517
C15	C17	1.387371
C16	C19	1.381491
C16	H37	1.081699
C17	C19	1.378900
C17	H38	1.081740
C18	H39	1.078895
C20	H40	1.078531

Total SCF energy

	Value	Units
Total Energy	-1174.47704434	Eh
Nuclear Repulsion	1776.70290073	Eh
Electronic Energy	-2951.17994507	Eh
One Electron Energy	-5137.93757179	Eh
Two Electron Energy	2186.75762672	Eh
Potential Energy	-2344.52363710	Eh
Kinetic Energy	1170.04659276	Eh
Virial Ratio	2.00378656
Dispersion correction	-0.022218110	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.53494	27.02632	-0.50861
y	4.83558	-4.60308	0.23250
z	-3.35269	2.45345	-0.89924
μ [Debye]			2.69164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.47704434	Eh
Final Single Point Energy	-1174.49926245
Nuclear Repulsion	1776.70290073	Eh
Dispersion correction	-0.022218110	Eh

Report data

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