simeconazole_CONF13_gas

Title:	simeconazole_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434214
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_CONF13_gas
Si	-2.492248	0.408673	-0.244345
F	1.018387	-5.294855	0.241308
O	0.076173	0.706683	1.521653
N	1.803490	2.300476	-0.294528
N	1.361383	3.077377	0.699560
N	1.991454	4.335709	-1.037597
C	-0.693551	0.771899	-0.763303
C	0.392117	0.306704	0.213183
C	1.785699	0.860572	-0.174790
C	-3.524543	0.681264	-1.803539
C	-3.061474	1.629354	1.072763
C	-2.754662	-1.352685	0.362728
C	0.538747	-1.207778	0.222879
C	0.631919	-1.925969	-0.966419
C	0.628806	-1.909854	1.420375
C	0.793839	-3.301850	-0.972671
C	0.787411	-3.287760	1.434155
C	2.170462	3.069557	-1.324839
C	0.866158	-3.966200	0.235744
C	1.492252	4.289029	0.209710
H	-0.636245	1.859695	-0.889889
H	-0.523272	0.362840	-1.763201
H	2.102770	0.454858	-1.135168
H	2.516734	0.552102	0.575781
H	-3.253748	-0.018702	-2.596122
H	-3.398753	1.689553	-2.202450
H	-4.588824	0.545379	-1.603795
H	-2.864352	2.662270	0.780138
H	-2.560244	1.452801	2.023685
H	-4.136005	1.542494	1.244165
H	-3.819547	-1.538262	0.518893
H	-2.247095	-1.537318	1.309088
H	-2.394179	-2.095904	-0.349538
H	0.244838	1.658371	1.597977
H	0.571117	-1.418340	-1.921059
H	0.562823	-1.380860	2.359560
H	0.860261	-3.850387	-1.902514
H	0.847124	-3.827824	2.369585
H	2.560114	2.670316	-2.248658
H	1.216668	5.164669	0.775902

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	C10	1.889716
Si1	C12	1.881431
Si1	C11	1.883840
Si1	C7	1.906977
F2	C19	1.337359
O3	H34	0.969527
O3	C8	1.404243
N4	C9	1.444983
N4	C18	1.337047
N4	N5	1.336879
N5	C20	1.313461
N6	C18	1.310608
N6	C20	1.344305
C7	H21	1.096635
C7	C8	1.532516
C7	H22	1.093673
C8	C13	1.521595
C8	C9	1.548988
C9	H23	1.089708
C9	H24	1.092210
C10	H26	1.091604
C10	H27	1.091355
C10	H25	1.091545
C11	H30	1.091577
C11	H29	1.089337
C11	H28	1.091514
C12	H32	1.089638
C12	H31	1.092157
C12	H33	1.090709
C13	C14	1.392447
C13	C15	1.391049
C14	C16	1.385390
C14	H35	1.082923
C15	H36	1.079934
C15	C17	1.387073
C16	C19	1.380890
C16	H37	1.081625
C17	C19	1.379373
C17	H38	1.081787
C18	H39	1.079196
C20	H40	1.078548

Total SCF energy

	Value	Units
Total Energy	-1174.47692245	Eh
Nuclear Repulsion	1752.25352189	Eh
Electronic Energy	-2926.73044434	Eh
One Electron Energy	-5088.91846682	Eh
Two Electron Energy	2162.18802248	Eh
Potential Energy	-2344.51682846	Eh
Kinetic Energy	1170.03990601	Eh
Virial Ratio	2.00379219
Dispersion correction	-0.021466393	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.80450	19.04381	0.23932
y	9.64579	-9.76222	-0.11643
z	-3.06571	2.56172	-0.50399
μ [Debye]			1.44868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.47692245	Eh
Final Single Point Energy	-1174.49838884
Nuclear Repulsion	1752.25352189	Eh
Dispersion correction	-0.021466393	Eh

Report data

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