Flupyrimin_CONF9_gas

Title:	Flupyrimin_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352777
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H9ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
Flupyrimin_CONF9_gas
Cl	3.814272	3.279712	1.745778
F	1.224946	-2.819131	-0.544528
F	0.064642	-3.106820	-2.340607
F	0.008922	-4.580957	-0.771361
O	-1.894950	-3.158964	0.328553
N	-1.817091	0.922033	-0.769513
N	-1.081785	-1.230029	-0.698180
N	1.717791	3.513632	0.230894
C	-0.643240	1.241995	-1.598506
C	0.522146	1.692027	-0.765733
C	-1.995146	-0.366427	-0.312998
C	-2.657629	1.931511	-0.450955
C	-3.144044	-0.578836	0.504449
C	1.425629	0.793906	-0.202399
C	-3.750308	1.743873	0.330706
C	-3.986895	0.445674	0.814991
C	0.732845	3.040280	-0.518223
C	2.460424	1.274004	0.575141
C	2.545079	2.648507	0.760227
C	-1.123025	-2.535172	-0.365335
C	0.055601	-3.280838	-1.016526
H	-0.944571	2.030933	-2.288200
H	-0.397899	0.358630	-2.181016
H	-2.405499	2.898577	-0.861336
H	-3.318671	-1.573727	0.876897
H	1.314342	-0.267415	-0.371070
H	-4.402003	2.572432	0.559914
H	0.078826	3.789479	-0.955759
H	-4.846180	0.253589	1.443749
H	3.180778	0.607135	1.025111

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.726436
F2	C21	1.342879
F3	C21	1.335498
F4	C21	1.323856
O5	C20	1.210977
N6	C12	1.351676
N6	C9	1.472254
N6	C11	1.378491
N7	C20	1.347548
N7	C11	1.314687
N8	C19	1.308832
N8	C17	1.324899
C9	H23	1.086206
C9	H22	1.090368
C9	C10	1.501387
C10	C17	1.386882
C10	C14	1.392928
C11	C13	1.425940
C12	C15	1.356521
C12	H24	1.080370
C13	C16	1.362518
C13	H25	1.076578
C14	C18	1.380530
C14	H26	1.080387
C15	C16	1.405641
C15	H27	1.078774
C16	H29	1.081945
C17	H28	1.086498
C18	C19	1.389490
C18	H30	1.079860
C20	C21	1.539229

Total SCF energy

	Value	Units
Total Energy	-1500.14039349	Eh
Nuclear Repulsion	1784.35182844	Eh
Electronic Energy	-3284.49222194	Eh
One Electron Energy	-5605.87917591	Eh
Two Electron Energy	2321.38695397	Eh
Potential Energy	-2995.76653553	Eh
Kinetic Energy	1495.62614204	Eh
Virial Ratio	2.00301830
Dispersion correction	-0.014035749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.18457	15.57583	-1.60873
y	15.05911	-13.17315	1.88596
z	-0.85794	0.44890	-0.40903
μ [Debye]			6.38602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1500.14039349	Eh
Final Single Point Energy	-1500.15442924
Nuclear Repulsion	1784.35182844	Eh
Dispersion correction	-0.014035749	Eh

Report data

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