Chlorfenapyr_CONF5_gas

Title:	Chlorfenapyr_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343188
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H11BrClF3N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Chlorfenapyr_CONF5_gas
Br	-3.202385	-1.795947	0.648405
Cl	6.364953	-0.879337	-0.585780
F	-3.915836	0.804032	-0.671502
F	-2.792686	2.557912	-0.156103
F	-2.554197	1.664822	-2.094121
O	0.829586	2.816442	0.192219
N	-0.301143	0.819201	-0.415442
N	0.321450	-3.529239	1.297867
C	0.457481	-0.235598	-0.015816
C	-1.641345	0.500160	-0.284253
C	-0.396554	-1.235399	0.401982
C	0.283359	2.090288	-0.844896
C	-1.720727	-0.768187	0.228831
C	1.918510	-0.330285	-0.137508
C	-2.730490	1.379545	-0.793691
C	2.433235	-1.346600	-0.942461
C	2.805770	0.500917	0.542954
C	-0.073835	3.467784	1.069428
C	3.797795	-1.522478	-1.083994
C	4.172971	0.333203	0.405848
C	-0.006022	-2.499794	0.898465
C	4.662475	-0.674605	-0.410312
C	0.732390	4.268233	2.065156
H	1.099013	1.853954	-1.527167
H	-0.470787	2.651986	-1.398473
H	1.758801	-2.008649	-1.469817
H	2.434912	1.280312	1.190567
H	-0.738172	4.129955	0.502369
H	-0.702202	2.739870	1.594529
H	4.183524	-2.313122	-1.712121
H	4.855050	0.981317	0.938179
H	0.061944	4.798373	2.740844
H	1.372540	3.625694	2.669492
H	1.359938	5.005886	1.565937

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C13	1.851390
Cl2	C22	1.723698
F3	C15	1.323326
F4	C15	1.341244
F5	C15	1.342974
O6	C12	1.378866
O6	C18	1.417713
N7	C9	1.359343
N7	C10	1.383886
N7	C12	1.463467
N8	C21	1.151745
C9	C14	1.469143
C9	C11	1.379686
C10	C15	1.489658
C10	C13	1.370497
C11	C21	1.413402
C11	C13	1.414815
C12	H25	1.091187
C12	H24	1.089330
C14	C17	1.393254
C14	C16	1.394915
C16	C19	1.383108
C16	H26	1.082254
C17	H27	1.079071
C17	C20	1.384256
C18	H28	1.096070
C18	H29	1.095644
C18	C23	1.510692
C19	H30	1.080948
C19	C22	1.385788
C20	C22	1.386149
C20	H31	1.081046
C23	H34	1.089572
C23	H33	1.089895
C23	H32	1.089541

Total SCF energy

	Value	Units
Total Energy	-4096.99973148	Eh
Nuclear Repulsion	2582.99489760	Eh
Electronic Energy	-6679.99462907	Eh
One Electron Energy	-10811.94026043	Eh
Two Electron Energy	4131.94563135	Eh
Potential Energy	-8185.62502096	Eh
Kinetic Energy	4088.62528948	Eh
Virial Ratio	2.00204823
Dispersion correction	-0.019151290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.05367	-43.86273	0.19094
y	34.54942	-32.47649	2.07293
z	2.32990	-2.82546	-0.49556
μ [Debye]			5.43915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4096.99973148	Eh
Final Single Point Energy	-4097.01888277
Nuclear Repulsion	2582.9948976	Eh
Dispersion correction	-0.019151290	Eh

Report data

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