ipfencarbazone_CONF12_gas

Title:	ipfencarbazone_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367545
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_CONF12_gas
Cl	-2.323269	0.790982	2.089874
Cl	-6.517526	0.076100	-1.157419
F	2.959410	0.502770	1.835588
F	1.448663	4.541541	0.045911
O	3.055618	-2.730318	0.343039
O	0.192463	-0.631269	-1.605282
N	3.133321	-0.668447	-0.635707
N	1.174609	-1.464791	0.361550
N	-0.960415	-1.211195	0.331763
N	-0.661024	-1.770196	1.539211
C	4.528069	-0.868689	-1.078631
C	2.660884	0.657935	-0.483527
C	2.536720	-1.691710	0.025723
C	5.520878	-0.330678	-0.056903
C	4.768027	-0.282724	-2.461657
C	0.140358	-1.028457	-0.470762
C	2.609127	1.238912	0.777720
C	2.259713	1.431026	-1.565740
C	0.604695	-1.931359	1.522561
C	-2.281287	-0.899736	-0.019470
C	2.195446	2.538772	0.984585
C	1.862095	2.746543	-1.401343
C	1.837394	3.278174	-0.126423
C	-3.025770	0.002586	0.736024
C	-2.857909	-1.476507	-1.141549
C	-4.335677	0.295892	0.394256
C	-4.156823	-1.175527	-1.508011
C	-4.890446	-0.296682	-0.727581
H	4.655365	-1.948040	-1.145960
H	5.441239	0.752376	0.050572
H	5.376174	-0.790050	0.919589
H	6.538644	-0.550629	-0.379560
H	4.741578	0.807496	-2.462866
H	4.039437	-0.651069	-3.184185
H	5.757588	-0.581674	-2.807198
H	2.243753	0.985168	-2.548338
H	1.177871	-2.366290	2.323995
H	2.159072	2.960325	1.979531
H	1.551189	3.342617	-2.247403
H	-2.280236	-2.172170	-1.733826
H	-4.908296	0.990798	0.991355
H	-4.596980	-1.629104	-2.384260

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	1.716970
Cl2	C28	1.723693
F3	C17	1.335548
F4	C23	1.333007
O5	C13	1.203599
O6	C16	1.203166
N7	C11	1.477024
N7	C13	1.356646
N7	C12	1.416208
N8	C19	1.374931
N8	C16	1.397428
N8	C13	1.421133
N9	C20	1.401811
N9	N10	1.363836
N9	C16	1.374460
N10	C19	1.276047
C11	C15	1.521084
C11	H29	1.088915
C11	C14	1.522844
C12	C18	1.389170
C12	C17	1.389589
C14	H32	1.090107
C14	H31	1.088806
C14	H30	1.091283
C15	H33	1.090541
C15	H35	1.089954
C15	H34	1.090215
C17	C21	1.379696
C18	C22	1.384092
C18	H36	1.079140
C19	H37	1.077029
C20	C24	1.392556
C20	C25	1.387162
C21	H38	1.081179
C21	C23	1.381758
C22	H39	1.080641
C22	C23	1.381544
C24	C26	1.385168
C25	H40	1.080946
C25	C27	1.382773
C26	H41	1.080423
C26	C28	1.384713
C27	H42	1.080409
C27	C28	1.385512

Total SCF energy

	Value	Units
Total Energy	-2184.04606056	Eh
Nuclear Repulsion	3028.51821135	Eh
Electronic Energy	-5212.56427192	Eh
One Electron Energy	-9022.34051965	Eh
Two Electron Energy	3809.77624774	Eh
Potential Energy	-4361.87284789	Eh
Kinetic Energy	2177.82678733	Eh
Virial Ratio	2.00285572
Dispersion correction	-0.025885748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.52885	-36.72096	0.80788
y	-7.25581	7.66330	0.40749
z	-14.42668	13.91614	-0.51054
μ [Debye]			2.64075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2184.04606056	Eh
Final Single Point Energy	-2184.07194631
Nuclear Repulsion	3028.51821135	Eh
Dispersion correction	-0.025885748	Eh

Report data

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