ipfencarbazone_CONF14_water

Title:	ipfencarbazone_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367523
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_CONF14_water
Cl	-1.523529	1.531459	-0.256945
Cl	-6.500515	0.060719	1.074242
F	2.595661	0.846977	2.080778
F	0.975746	4.263694	-0.645575
O	2.953890	-2.980344	-0.705911
O	0.219134	-0.801537	1.235999
N	3.113691	-0.792410	-0.101680
N	1.062931	-1.730378	-0.747369
N	-1.047789	-1.391259	-0.621761
N	-0.832934	-2.004307	-1.822713
C	4.562023	-0.952232	0.210408
C	2.539863	0.496920	-0.240951
C	2.457170	-1.892769	-0.506704
C	4.764068	-1.589482	1.575970
C	5.319772	0.355868	0.082042
C	0.093721	-1.227846	0.107482
C	2.303765	1.303748	0.863055
C	2.223975	1.002937	-1.496338
C	0.430472	-2.206190	-1.865603
C	-2.342161	-1.043007	-0.203961
C	1.787830	2.578076	0.749928
C	1.685084	2.268818	-1.648916
C	1.485428	3.034403	-0.517136
C	-2.681957	0.288629	0.016922
C	-3.303570	-2.027170	-0.027647
C	-3.959090	0.635261	0.425265
C	-4.590200	-1.698138	0.357733
C	-4.901384	-0.367160	0.586432
H	4.958957	-1.624969	-0.550943
H	4.452847	-0.924125	2.379536
H	4.217454	-2.526420	1.676807
H	5.821826	-1.811456	1.716403
H	5.182396	0.821802	-0.893456
H	6.381943	0.137562	0.191632
H	5.058639	1.079020	0.854637
H	2.405703	0.392083	-2.371315
H	0.950057	-2.666892	-2.689701
H	1.616378	3.187922	1.627267
H	1.437318	2.652543	-2.628651
H	-3.041773	-3.062722	-0.197611
H	-4.214225	1.671116	0.599222
H	-5.332863	-2.472335	0.487512

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	1.720926
Cl2	C28	1.725763
F3	C17	1.332926
F4	C23	1.336948
O5	C13	1.212119
O6	C16	1.212855
N7	C11	1.490170
N7	C13	1.343821
N7	C12	1.418114
N8	C19	1.369981
N8	C16	1.386606
N8	C13	1.424146
N9	C20	1.404007
N9	N10	1.365385
N9	C16	1.364384
N10	C19	1.280153
C11	C15	1.517164
C11	C14	1.520417
C11	H29	1.090774
C12	C17	1.387639
C12	C18	1.389905
C14	H32	1.089883
C14	H30	1.088704
C14	H31	1.089407
C15	H35	1.089974
C15	H33	1.089754
C15	H34	1.089897
C17	C21	1.379456
C18	H36	1.082475
C18	C22	1.384246
C19	H37	1.077661
C20	C24	1.391943
C20	C25	1.387073
C21	H38	1.082142
C21	C23	1.380265
C22	C23	1.380909
C22	H39	1.080978
C24	C26	1.384907
C25	H40	1.081570
C25	C27	1.382822
C26	H41	1.080903
C26	C28	1.385186
C27	H42	1.080635
C27	C28	1.385872

Solvation input


CPCM Dielectric	-0.04219548Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2184.05972102	Eh
Nuclear Repulsion	3083.12692679	Eh
Electronic Energy	-5267.18664782	Eh
One Electron Energy	-9132.32932292	Eh
Two Electron Energy	3865.14267510	Eh
Potential Energy	-4361.83410652	Eh
Kinetic Energy	2177.77438550	Eh
Virial Ratio	2.00288613
Dispersion correction	-0.027702059	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.74882	-34.82579	0.92302
y	-11.63688	12.01660	0.37971
z	-2.25608	0.69526	-1.56083
μ [Debye]			4.70908

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2184.05972102	Eh
Final Single Point Energy	-2184.08742308
CPCM Dielectric	-0.04219548	Eh
Nuclear Repulsion	3083.12692679	Eh
Dispersion correction	-0.027702059	Eh

Report data

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