bixafen_CONF12_gas

Title:	bixafen_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423346
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H12Cl2F3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
bixafen_CONF12_gas
Cl	0.787894	3.477217	1.735207
Cl	1.204832	4.602058	-1.172188
F	4.972426	-3.375657	0.400222
F	-1.308124	1.049031	-1.073952
F	-1.646360	1.247227	1.072184
O	-1.471287	-3.402788	0.771478
N	-0.246515	-1.616627	0.068929
N	-4.828957	-1.313708	-0.204446
N	-4.357535	-0.079864	-0.288802
C	2.117417	-1.201296	-0.011988
C	1.061841	-2.102349	0.201042
C	-2.668650	-1.529563	0.084453
C	1.872835	0.232486	-0.302850
C	-3.056880	-0.183040	-0.119193
C	-1.409837	-2.265446	0.349279
C	-3.864096	-2.212852	0.023286
C	3.433096	-1.642658	0.047866
C	1.364006	-3.432668	0.499086
C	1.476887	1.094626	0.712148
C	2.062094	0.741096	-1.584022
C	3.700728	-2.963127	0.338568
C	2.679813	-3.858912	0.570703
C	-2.280219	1.080836	-0.113855
C	-6.241066	-1.551019	-0.369371
C	1.274850	2.441441	0.456557
C	1.857767	2.084199	-1.844419
C	1.462388	2.939486	-0.827664
H	-0.318232	-0.702425	-0.348099
H	-4.060296	-3.266920	0.129341
H	4.243188	-0.944000	-0.115705
H	0.573720	-4.142105	0.673398
H	1.331007	0.717976	1.715501
H	2.367264	0.080016	-2.384368
H	-2.921250	1.943237	-0.303947
H	2.902539	-4.891622	0.802713
H	-6.804286	-0.943495	0.335142
H	-6.552721	-1.303130	-1.382149
H	-6.449896	-2.600114	-0.179766
H	2.001516	2.476644	-2.841404

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	C25	1.716072
Cl2	C27	1.717317
F3	C21	1.338356
F4	C23	1.366663
F5	C23	1.355047
O6	C15	1.214732
N7	C15	1.361205
N7	H28	1.007383
N7	C11	1.401847
N8	N9	1.323528
N8	C16	1.338387
N8	C24	1.441377
N9	C14	1.315719
C10	C17	1.389026
C10	C11	1.404108
C10	C13	1.483291
C11	C18	1.396382
C12	C15	1.481981
C12	C16	1.378302
C12	C14	1.416093
C13	C19	1.389346
C13	C20	1.391368
C14	C23	1.483446
C16	H29	1.077405
C17	C21	1.378323
C17	H30	1.082186
C18	C22	1.384977
C18	H31	1.076214
C19	C25	1.385661
C19	H32	1.081602
C20	H33	1.081993
C20	C26	1.383287
C21	C22	1.377891
C22	H35	1.081631
C23	H34	1.091234
C24	H38	1.086352
C24	H37	1.088254
C24	H36	1.087493
C25	C27	1.390123
C26	C27	1.386229
C26	H39	1.081044

Total SCF energy

	Value	Units
Total Energy	-2152.70522286	Eh
Nuclear Repulsion	2814.47061710	Eh
Electronic Energy	-4967.17583995	Eh
One Electron Energy	-8556.67851954	Eh
Two Electron Energy	3589.50267958	Eh
Potential Energy	-4299.38026312	Eh
Kinetic Energy	2146.67504027	Eh
Virial Ratio	2.00280908
Dispersion correction	-0.022219152	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.42680	15.55113	-1.87567
y	-22.75378	22.34634	-0.40744
z	-4.87665	4.01247	-0.86419
μ [Debye]			5.35045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2152.70522286	Eh
Final Single Point Energy	-2152.72744201
Nuclear Repulsion	2814.4706171	Eh
Dispersion correction	-0.022219152	Eh

Report data

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