Flupyrimin_CONF17_octanol

Title:	Flupyrimin_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352775
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_CONF17_octanol
Cl	4.137683	2.192233	-0.867455
F	-0.522336	-3.967331	0.318054
F	0.937603	-2.598329	1.109901
F	1.196771	-3.422363	-0.860881
O	-0.547975	-1.715689	-1.839776
N	-2.156364	0.902175	0.813670
N	-1.110636	-1.066964	0.310290
N	2.551546	1.016193	0.822107
C	-1.075350	1.145397	1.774427
C	0.216433	1.460411	1.075505
C	-2.080411	-0.207085	0.017986
C	-3.152866	1.809981	0.699254
C	-3.079163	-0.352352	-0.970830
C	0.297859	2.430376	0.082939
C	-4.131286	1.678118	-0.236646
C	-4.082794	0.568364	-1.091512
C	1.380718	0.783448	1.402732
C	1.508624	2.675428	-0.537749
C	2.597754	1.927967	-0.117126
C	-0.530216	-1.809582	-0.619644
C	0.292094	-2.952141	-0.004541
H	-0.964344	0.271743	2.414187
H	-1.385487	1.978489	2.404176
H	-3.119689	2.641545	1.387925
H	-3.050242	-1.218459	-1.613839
H	-0.576183	2.994814	-0.220266
H	-4.913855	2.418629	-0.304352
H	1.371720	0.019051	2.171230
H	-4.843910	0.433941	-1.848843
H	1.599548	3.417583	-1.318075

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	1.733266
F2	C21	1.340886
F3	C21	1.335607
F4	C21	1.331491
O5	C20	1.223868
N6	C12	1.352856
N6	C9	1.466561
N6	C11	1.367238
N7	C11	1.328645
N7	C20	1.324064
N8	C19	1.309819
N8	C17	1.327454
C9	H23	1.089409
C9	H22	1.088525
C9	C10	1.502142
C10	C14	1.390198
C10	C17	1.385971
C11	C13	1.412928
C12	H24	1.080216
C12	C15	1.360368
C13	C16	1.367318
C13	H25	1.079091
C14	C18	1.382482
C14	H26	1.083731
C15	H27	1.079516
C15	C16	1.401678
C16	H29	1.082089
C17	H28	1.083962
C18	C19	1.386299
C18	H30	1.080727
C20	C21	1.536225

Solvation input


CPCM Dielectric	-0.04450893Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1500.16660126	Eh
Nuclear Repulsion	1830.69167374	Eh
Electronic Energy	-3330.85827501	Eh
One Electron Energy	-5699.74292529	Eh
Two Electron Energy	2368.88465028	Eh
Potential Energy	-2995.74948817	Eh
Kinetic Energy	1495.58288691	Eh
Virial Ratio	2.00306483
Dispersion correction	-0.015020694	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.96433	17.55483	-4.40950
y	18.50935	-14.50691	4.00243
z	3.52318	-1.96359	1.55958
μ [Debye]			15.64712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1500.16660126	Eh
Final Single Point Energy	-1500.18162196
CPCM Dielectric	-0.04450893	Eh
Nuclear Repulsion	1830.69167374	Eh
Dispersion correction	-0.015020694	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License