flusilazole_CONF26_gas

Title:	flusilazole_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209156
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H15F2N3Si
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
flusilazole_CONF26_gas
Si	0.357236	0.582371	0.785233
F	5.892174	-1.266607	-0.589905
F	-3.709834	-3.549265	-0.727628
N	-1.353305	2.533522	-0.291841
N	-1.927244	2.940394	0.841890
N	-3.418196	2.956436	-0.830145
C	0.028465	2.115643	-0.315553
C	2.090707	0.007181	0.354325
C	-0.902000	-0.725621	0.318067
C	0.241438	1.035526	2.598201
C	3.029124	-0.271927	1.349082
C	-2.257236	-0.542219	0.610955
C	2.491780	-0.162158	-0.973870
C	-0.533955	-1.903765	-0.333831
C	4.311851	-0.702117	1.044435
C	-3.210485	-1.484758	0.261461
C	3.767280	-0.590140	-1.304944
C	-1.471141	-2.861895	-0.690824
C	-2.257279	2.543003	-1.278135
C	4.659861	-0.853760	-0.283133
C	-2.798591	-2.633022	-0.387649
C	-3.163672	3.188041	0.469961
H	0.661895	2.954091	-0.017473
H	0.283196	1.884077	-1.351255
H	-0.738761	1.452797	2.825485
H	0.393076	0.165083	3.237952
H	0.981220	1.790167	2.869519
H	2.763974	-0.154641	2.392604
H	-2.589729	0.349804	1.128446
H	1.797299	0.034939	-1.783205
H	0.506975	-2.093002	-0.566402
H	5.031325	-0.916051	1.823430
H	-4.256952	-1.331674	0.488446
H	4.067420	-0.717417	-2.336427
H	-1.176665	-3.773728	-1.193019
H	-2.029044	2.244193	-2.289566
H	-3.903740	3.551850	1.165514

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	1.915918
Si1	C8	1.876552
Si1	C9	1.874770
Si1	C10	1.872328
F2	C20	1.335345
F3	C21	1.336208
N4	C7	1.443771
N4	C19	1.337922
N4	N5	1.334278
N5	C22	1.314692
N6	C22	1.344879
N6	C19	1.311240
C7	H23	1.092282
C7	H24	1.091416
C8	C13	1.397726
C8	C11	1.395733
C9	C12	1.398601
C9	C14	1.395869
C10	H27	1.091043
C10	H26	1.090847
C10	H25	1.089295
C11	C15	1.386817
C11	H28	1.083051
C12	C16	1.385355
C12	H29	1.083538
C13	C17	1.385525
C13	H30	1.084516
C14	C18	1.387002
C14	H31	1.083252
C15	C20	1.380776
C15	H32	1.081778
C16	C21	1.381850
C16	H33	1.081689
C17	C20	1.382134
C17	H34	1.081777
C18	C21	1.380732
C18	H35	1.081830
C19	H36	1.079060
C22	H37	1.078820

Total SCF energy

	Value	Units
Total Energy	-1272.28076233	Eh
Nuclear Repulsion	1858.67350079	Eh
Electronic Energy	-3130.95426312	Eh
One Electron Energy	-5435.11233245	Eh
Two Electron Energy	2304.15806933	Eh
Potential Energy	-2539.95876058	Eh
Kinetic Energy	1267.67799825	Eh
Virial Ratio	2.00363086
Dispersion correction	-0.018337955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.70079	1.73516	1.03437
y	9.49117	-9.52373	-0.03256
z	6.52357	-6.48737	0.03619
μ [Debye]			2.63206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.28076233	Eh
Final Single Point Energy	-1272.29910028
Nuclear Repulsion	1858.67350079	Eh
Dispersion correction	-0.018337955	Eh

Report data

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