ipfencarbazone_CONF3_gas

Title:	ipfencarbazone_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367542
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_CONF3_gas
Cl	-1.578511	1.541499	-0.068640
Cl	-6.624005	-0.134388	-0.695015
F	2.853776	0.383535	1.958566
F	1.183591	4.377315	0.209516
O	3.047817	-2.840317	0.439338
O	0.078178	-0.814741	-1.420049
N	3.036096	-0.770182	-0.525039
N	1.131259	-1.629932	0.515815
N	-0.995862	-1.327086	0.579982
N	-0.659868	-1.920026	1.761590
C	4.428174	-0.924390	-0.994372
C	2.522035	0.539232	-0.356456
C	2.488068	-1.816959	0.142453
C	5.422037	-0.410095	0.038203
C	4.638930	-0.276217	-2.353463
C	0.069826	-1.183105	-0.277040
C	2.467547	1.112519	0.908376
C	2.074428	1.302237	-1.427784
C	0.602713	-2.101834	1.691949
C	-2.330860	-1.033031	0.275956
C	2.012627	2.396625	1.127885
C	1.635131	2.602623	-1.251313
C	1.613721	3.128569	0.025993
C	-2.719645	0.258087	-0.069017
C	-3.289043	-2.034982	0.333298
C	-4.041505	0.534521	-0.380749
C	-4.614580	-1.768754	0.048541
C	-4.978383	-0.482387	-0.318836
H	4.574817	-1.997369	-1.109746
H	6.440382	-0.595054	-0.304233
H	5.321185	0.665522	0.192921
H	5.298115	-0.913669	0.995602
H	5.632153	-0.536958	-2.719292
H	4.586596	0.811874	-2.308764
H	3.913476	-0.632429	-3.084766
H	2.055115	0.859674	-2.411850
H	1.200754	-2.551796	2.466582
H	1.975962	2.810942	2.125973
H	1.289031	3.189872	-2.089847
H	-2.984457	-3.033982	0.614029
H	-4.334780	1.538261	-0.652280
H	-5.354259	-2.554713	0.098844

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	1.717362
Cl2	C28	1.723568
F3	C17	1.335474
F4	C23	1.333439
O5	C13	1.203628
O6	C16	1.200929
N7	C11	1.477137
N7	C13	1.357064
N7	C12	1.416772
N8	C16	1.398182
N8	C19	1.373078
N8	C13	1.419616
N9	C20	1.400400
N9	N10	1.364063
N9	C16	1.375103
N10	C19	1.277503
C11	C15	1.520419
C11	H29	1.089082
C11	C14	1.522654
C12	C18	1.389342
C12	C17	1.389758
C14	H30	1.090183
C14	H32	1.088833
C14	H31	1.091357
C15	H34	1.090266
C15	H33	1.090096
C15	H35	1.089942
C17	C21	1.379878
C18	C22	1.383881
C18	H36	1.079176
C19	H37	1.077114
C20	C24	1.391814
C20	C25	1.387555
C21	H38	1.081287
C21	C23	1.381678
C22	H39	1.080641
C22	C23	1.381517
C24	C26	1.385968
C25	C27	1.381670
C25	H40	1.081473
C26	C28	1.384079
C26	H41	1.080386
C27	H42	1.080457
C27	C28	1.386383

Total SCF energy

	Value	Units
Total Energy	-2184.04626926	Eh
Nuclear Repulsion	3081.40488685	Eh
Electronic Energy	-5265.45115611	Eh
One Electron Energy	-9128.12708437	Eh
Two Electron Energy	3862.67592826	Eh
Potential Energy	-4361.88079756	Eh
Kinetic Energy	2177.83452830	Eh
Virial Ratio	2.00285226
Dispersion correction	-0.027496070	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.17184	-34.51415	0.65770
y	-9.10048	9.38391	0.28343
z	-8.43892	8.28923	-0.14968
μ [Debye]			1.85969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2184.04626926	Eh
Final Single Point Energy	-2184.07376533
Nuclear Repulsion	3081.40488685	Eh
Dispersion correction	-0.027496070	Eh

Report data

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