simeconazole_CONF24_gas

Title:	simeconazole_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206692
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_CONF24_gas
Si	-2.443885	0.348993	0.125339
F	0.517724	-5.185944	-1.004473
O	0.469889	0.420538	1.662788
N	1.899605	2.331636	-0.098812
N	1.700836	2.896189	1.096726
N	2.042073	4.473223	-0.450740
C	-0.714436	0.986833	-0.367798
C	0.504115	0.301011	0.267160
C	1.830554	0.897721	-0.263830
C	-2.688205	0.300947	1.990472
C	-2.814809	-1.350079	-0.602634
C	-3.650203	1.596686	-0.622036
C	0.526204	-1.181516	-0.066277
C	0.566675	-2.145971	0.934302
C	0.496947	-1.608407	-1.391776
C	0.560341	-3.498835	0.624377
C	0.497153	-2.953231	-1.720109
C	2.096292	3.289620	-1.010576
C	0.524605	-3.883857	-0.699507
C	1.793809	4.180323	0.837617
H	-0.697208	2.054893	-0.120593
H	-0.651704	0.946901	-1.461391
H	1.949398	0.693816	-1.327520
H	2.668076	0.433092	0.260806
H	-2.447691	1.257139	2.456226
H	-2.062014	-0.455414	2.461393
H	-3.728287	0.071409	2.229860
H	-2.211537	-2.138365	-0.151843
H	-2.640610	-1.381373	-1.679143
H	-3.863616	-1.606016	-0.437693
H	-3.499491	2.598058	-0.214965
H	-4.684945	1.317287	-0.416773
H	-3.544597	1.667150	-1.706104
H	0.692055	1.334348	1.895412
H	0.595778	-1.844778	1.970747
H	0.457344	-0.887487	-2.199473
H	0.584423	-4.245670	1.406651
H	0.468557	-3.276187	-2.751928
H	2.277887	3.081679	-2.053845
H	1.679959	4.926941	1.607582

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	1.908145
Si1	C12	1.889579
Si1	C11	1.885305
Si1	C10	1.881681
F2	C19	1.337341
O3	C8	1.401155
O3	H34	0.968773
N4	C9	1.445030
N4	C18	1.337061
N4	N5	1.336989
N5	C20	1.313309
N6	C20	1.344355
N6	C18	1.310447
C7	C8	1.535705
C7	H21	1.096430
C7	H22	1.096118
C8	C9	1.548371
C8	C13	1.519722
C9	H24	1.092047
C9	H23	1.089558
C10	H27	1.091680
C10	H25	1.090448
C10	H26	1.089020
C11	H30	1.092111
C11	H29	1.090961
C11	H28	1.090204
C12	H33	1.091477
C12	H31	1.091406
C12	H32	1.091278
C13	C15	1.392853
C13	C14	1.390313
C14	C16	1.387925
C14	H35	1.079714
C15	C17	1.384324
C15	H36	1.083360
C16	C19	1.379198
C16	H37	1.081802
C17	C19	1.381465
C17	H38	1.081558
C18	H39	1.079179
C20	H40	1.078539

Total SCF energy

	Value	Units
Total Energy	-1174.47652658	Eh
Nuclear Repulsion	1756.14074072	Eh
Electronic Energy	-2930.61726730	Eh
One Electron Energy	-5096.67897695	Eh
Two Electron Energy	2166.06170965	Eh
Potential Energy	-2344.51469113	Eh
Kinetic Energy	1170.03816455	Eh
Virial Ratio	2.00379335
Dispersion correction	-0.021744763	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.00659	18.13526	0.12867
y	9.25711	-9.27653	-0.01941
z	1.13602	-1.70648	-0.57046
μ [Debye]			1.48724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.47652658	Eh
Final Single Point Energy	-1174.49827134
Nuclear Repulsion	1756.14074072	Eh
Dispersion correction	-0.021744763	Eh

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