simeconazole_CONF1_gas

Title:	simeconazole_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206704
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_gas
Si	-3.240193	0.002125	0.039344
F	2.257934	-4.002540	0.102294
O	-0.741050	1.471322	1.015863
N	1.748391	1.993340	-0.484746
N	1.910807	2.401333	0.778551
N	3.879231	1.807296	-0.098583
C	-1.817630	0.789395	-0.961525
C	-0.473405	0.923392	-0.247340
C	0.425950	1.891162	-1.051262
C	-2.704501	-1.538373	0.977556
C	-4.537443	-0.490061	-1.244550
C	-4.006265	1.256010	1.215129
C	0.246836	-0.419076	-0.142816
C	0.490123	-1.187640	-1.279124
C	0.712129	-0.895725	1.076419
C	1.164884	-2.395551	-1.209353
C	1.390889	-2.101770	1.168949
C	2.932893	1.631418	-0.987447
C	1.607336	-2.836791	0.022498
C	3.204435	2.274363	0.965825
H	-2.163176	1.785474	-1.264479
H	-1.699675	0.223106	-1.888848
H	-0.032808	2.882106	-1.071682
H	0.534366	1.550598	-2.080514
H	-3.576771	-2.046217	1.394197
H	-2.037317	-1.298437	1.804418
H	-2.184554	-2.251525	0.336552
H	-5.425895	-0.907094	-0.767182
H	-4.157973	-1.245623	-1.934904
H	-4.865029	0.362812	-1.841839
H	-4.883850	0.839494	1.712885
H	-4.330788	2.153431	0.685615
H	-3.299050	1.566012	1.982752
H	0.067063	1.882703	1.362325
H	0.145309	-0.853676	-2.250826
H	0.531046	-0.333568	1.981139
H	1.343866	-2.987477	-2.096816
H	1.745226	-2.466568	2.123612
H	3.056731	1.252533	-1.990007
H	3.672518	2.530134	1.903217

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	1.909245
Si1	C11	1.890367
Si1	C12	1.881904
Si1	C10	1.881580
F2	C19	1.337391
O3	C8	1.402691
O3	H34	0.970730
N4	C9	1.442301
N4	N5	1.337444
N4	C18	1.336690
N5	C20	1.313266
N6	C20	1.344048
N6	C18	1.310179
C7	C8	1.528056
C7	H21	1.096976
C7	H22	1.092943
C8	C9	1.546515
C8	C13	1.527054
C9	H23	1.092175
C9	H24	1.089540
C10	H25	1.091948
C10	H27	1.090787
C10	H26	1.089222
C11	H29	1.091540
C11	H30	1.091540
C11	H28	1.091395
C12	H31	1.091514
C12	H32	1.091359
C12	H33	1.088806
C13	C14	1.393225
C13	C15	1.389326
C14	C16	1.385359
C14	H35	1.083805
C15	C17	1.387019
C15	H36	1.080430
C16	C19	1.381272
C16	H37	1.081666
C17	C19	1.378933
C17	H38	1.081672
C18	H39	1.078896
C20	H40	1.078529

Total SCF energy

	Value	Units
Total Energy	-1174.47711652	Eh
Nuclear Repulsion	1776.05051092	Eh
Electronic Energy	-2950.52762744	Eh
One Electron Energy	-5136.63327602	Eh
Two Electron Energy	2186.10564858	Eh
Potential Energy	-2344.52198936	Eh
Kinetic Energy	1170.04487284	Eh
Virial Ratio	2.00378810
Dispersion correction	-0.022139055	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.82277	27.30636	-0.51641
y	6.24763	-5.92521	0.32242
z	-1.84785	0.99542	-0.85242
μ [Debye]			2.66254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.47711652	Eh
Final Single Point Energy	-1174.49925558
Nuclear Repulsion	1776.05051092	Eh
Dispersion correction	-0.022139055	Eh

Report data

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