ipfencarbazone_CONF17_gas

Title:	ipfencarbazone_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367544
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H14Cl2F2N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
ipfencarbazone_CONF17_gas
Cl	-2.259312	-2.347329	-1.989558
Cl	-6.463602	0.628253	-0.537969
F	3.091430	0.155051	2.259432
F	1.261177	4.368840	1.446699
O	3.059079	-2.713435	0.145668
O	0.160508	-0.348496	-1.347738
N	3.095445	-0.495476	-0.403398
N	1.166159	-1.492939	0.443130
N	-0.967836	-1.236225	0.482896
N	-0.648062	-1.936832	1.607997
C	4.466860	-0.579614	-0.940773
C	2.613010	0.758622	0.043648
C	2.524966	-1.640277	0.050647
C	5.508859	-0.288435	0.130319
C	4.642852	0.314762	-2.158055
C	0.121428	-0.931234	-0.297639
C	2.634327	1.068498	1.398461
C	2.110260	1.715947	-0.828668
C	0.617285	-2.103264	1.543384
C	-2.283139	-0.817195	0.237261
C	2.181575	2.273047	1.895795
C	1.665060	2.943603	-0.369321
C	1.704206	3.198518	0.987680
C	-2.972011	-1.233404	-0.897396
C	-2.910941	0.031548	1.137713
C	-4.259495	-0.780920	-1.142462
C	-4.202067	0.472474	0.919010
C	-4.861612	0.070166	-0.232496
H	4.584908	-1.612983	-1.263942
H	5.437254	0.738131	0.493021
H	5.409912	-0.966148	0.976360
H	6.509073	-0.416945	-0.283552
H	5.619259	0.122473	-2.602635
H	4.607071	1.374322	-1.903426
H	3.887461	0.110771	-2.916551
H	2.046055	1.481103	-1.879692
H	1.202517	-2.638811	2.272124
H	2.204003	2.481768	2.956395
H	1.269130	3.681131	-1.052631
H	-2.373709	0.344280	2.022666
H	-4.786563	-1.102464	-2.028971
H	-4.684446	1.132638	1.625174

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	C24	1.715105
Cl2	C28	1.723701
F3	C17	1.335889
F4	C23	1.332902
O5	C13	1.202486
O6	C16	1.201590
N7	C11	1.475341
N7	C13	1.357267
N7	C12	1.416106
N8	C19	1.372705
N8	C16	1.398468
N8	C13	1.422008
N9	N10	1.363436
N9	C20	1.402121
N9	C16	1.374318
N10	C19	1.277880
C11	H29	1.089140
C11	C14	1.522427
C11	C15	1.520742
C12	C17	1.389963
C12	C18	1.389303
C14	H32	1.090061
C14	H31	1.088518
C14	H30	1.091109
C15	H34	1.090314
C15	H33	1.089953
C15	H35	1.089745
C17	C21	1.379588
C18	H36	1.078854
C18	C22	1.384320
C19	H37	1.077204
C20	C24	1.391122
C20	C25	1.387557
C21	C23	1.381684
C21	H38	1.081175
C22	C23	1.381291
C22	H39	1.080565
C24	C26	1.386512
C25	C27	1.381757
C25	H40	1.081463
C26	C28	1.383810
C26	H41	1.080319
C27	H42	1.080358
C27	C28	1.386657

Total SCF energy

	Value	Units
Total Energy	-2184.04524457	Eh
Nuclear Repulsion	3025.63644548	Eh
Electronic Energy	-5209.68169005	Eh
One Electron Energy	-9016.50383373	Eh
Two Electron Energy	3806.82214368	Eh
Potential Energy	-4361.88210320	Eh
Kinetic Energy	2177.83685863	Eh
Virial Ratio	2.00285071
Dispersion correction	-0.025861823	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.65762	-35.89054	0.76708
y	3.24410	-2.24456	0.99954
z	-3.52356	3.80355	0.28000
μ [Debye]			3.28069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2184.04524457	Eh
Final Single Point Energy	-2184.07110639
Nuclear Repulsion	3025.63644548	Eh
Dispersion correction	-0.025861823	Eh

Report data

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