Novaluron_CONF35_gas

Title:	Novaluron_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343524
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H9ClF8N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Novaluron_CONF35_gas
Cl	2.035635	-1.941435	1.203468
F	3.646941	0.843038	0.739344
F	4.190771	1.536968	-1.224159
F	5.893807	-0.640609	-1.510725
F	-6.877441	-1.170601	-1.698313
F	-6.206948	1.124591	2.304136
F	8.001677	-0.758195	0.632089
F	6.671713	-0.285944	2.240990
F	8.005383	1.222984	1.478068
O	3.249432	-0.472880	-1.022551
O	6.322166	0.658084	0.262343
O	-2.931910	1.347778	-2.315701
O	-4.356727	-0.823295	0.906405
N	-2.262102	-0.002660	-0.590351
N	-4.497707	0.553483	-0.904328
C	1.894249	-0.280795	-0.915091
C	-0.878488	-0.048034	-0.758191
C	4.085744	0.433978	-0.462624
C	1.193015	-0.949185	0.078852
C	1.203904	0.502989	-1.818548
C	-0.180403	-0.839140	0.154610
C	-0.174059	0.627477	-1.753552
C	5.440801	-0.258094	-0.293121
C	-6.495145	-0.015276	0.290965
C	-3.160271	0.672332	-1.343177
C	-5.013247	-0.153139	0.142120
C	-7.381717	-0.547270	-0.632379
C	-7.038492	0.605975	1.406107
C	-8.750554	-0.461700	-0.482042
C	-8.400453	0.723148	1.593528
C	-9.248965	0.182769	0.639261
C	7.239851	0.207348	1.141504
H	1.747651	1.012745	-2.602135
H	-0.708834	-1.372946	0.934355
H	-0.684505	1.242817	-2.474775
H	5.302879	-1.148873	0.328432
H	-2.644950	-0.523493	0.192371
H	-5.133688	1.092357	-1.473006
H	-9.405856	-0.894310	-1.224722
H	-8.784122	1.227029	2.469362
H	-10.318585	0.264879	0.772535

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	C19	1.720270
F2	C18	1.343356
F3	C18	1.344453
F4	C23	1.354286
F5	C27	1.333811
F6	C28	1.329242
F7	C32	1.331223
F8	C32	1.332286
F9	C32	1.315611
O10	C16	1.372940
O10	C18	1.354743
O11	C32	1.348419
O11	C23	1.387345
O12	C25	1.205893
O13	C26	1.210066
N14	C17	1.394495
N14	H37	1.015132
N14	C25	1.352431
N15	C25	1.412603
N15	H38	1.009085
N15	C26	1.363873
C16	C19	1.387947
C16	C20	1.380988
C17	C21	1.395126
C17	C22	1.394015
C18	C23	1.530972
C19	C21	1.379901
C20	H33	1.081444
C20	C22	1.385101
C21	H34	1.082677
C22	H35	1.076736
C23	H36	1.094915
C24	C26	1.495721
C24	C27	1.386215
C24	C28	1.387343
C27	C29	1.379724
C28	C30	1.379780
C29	C31	1.386028
C29	H39	1.080808
C30	C31	1.386581
C30	H40	1.080825
C31	H41	1.081014

Total SCF energy

	Value	Units
Total Energy	-2322.89543412	Eh
Nuclear Repulsion	3378.78061910	Eh
Electronic Energy	-5701.67605321	Eh
One Electron Energy	-9924.77468024	Eh
Two Electron Energy	4223.09862703	Eh
Potential Energy	-4638.65237892	Eh
Kinetic Energy	2315.75694481	Eh
Virial Ratio	2.00308257
Dispersion correction	-0.019105464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.08531	49.86515	-3.22017
y	1.72508	-1.80811	-0.08303
z	-7.28485	7.54895	0.26410
μ [Debye]			8.21521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.89543412	Eh
Final Single Point Energy	-2322.91453958
Nuclear Repulsion	3378.7806191	Eh
Dispersion correction	-0.019105464	Eh

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