Novaluron_CONF74_gas

Title:	Novaluron_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343511
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_CONF74_gas
Cl	3.035940	2.185132	-1.775686
F	4.619547	0.246408	2.385670
F	6.017110	1.453667	1.254675
F	5.968152	-1.039188	0.370376
F	-5.081665	-2.709581	1.114200
F	-6.175190	1.384645	-0.839031
F	3.410995	-1.153788	-2.010932
F	2.055970	-2.055517	-0.602100
F	4.020517	-2.877882	-0.891317
O	3.925578	1.832682	0.975681
O	3.725319	-0.958597	0.188693
O	-1.799124	0.900408	-2.027204
O	-3.691693	-0.169866	1.489710
N	-1.467322	0.715864	0.231305
N	-3.503722	0.165780	-0.755399
C	2.594696	1.543392	0.799611
C	-0.114799	1.031335	0.359143
C	4.831364	0.843709	1.198023
C	2.035922	1.693810	-0.460693
C	1.777615	1.172730	1.853946
C	0.694211	1.446411	-0.695359
C	0.439731	0.914453	1.634487
C	4.905006	-0.237354	0.105057
C	-5.578020	-0.643709	0.150215
C	-2.181046	0.631660	-0.915028
C	-4.172339	-0.190224	0.378718
C	-5.989357	-1.896811	0.586662
C	-6.544197	0.173446	-0.418127
C	-7.292911	-2.330946	0.459087
C	-7.861670	-0.213215	-0.552975
C	-8.224263	-1.474781	-0.108586
C	3.319176	-1.752355	-0.825945
H	2.185141	1.080893	2.850483
H	0.300112	1.566808	-1.690602
H	-0.180258	0.609681	2.468525
H	5.050896	0.227264	-0.874290
H	-1.954268	0.438541	1.077723
H	-3.988491	0.099765	-1.637785
H	-7.568560	-3.319024	0.799593
H	-8.582924	0.462126	-0.990969
H	-9.251057	-1.798009	-0.208355

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	1.723554
F2	C18	1.346158
F3	C18	1.334635
F4	C23	1.357797
F5	C27	1.327703
F6	C28	1.334290
F7	C32	1.330754
F8	C32	1.318220
F9	C32	1.327766
O10	C16	1.373294
O10	C18	1.359394
O11	C23	1.385225
O11	C32	1.350738
O12	C25	1.206244
O13	C26	1.210677
N14	C17	1.394698
N14	H37	1.015110
N14	C25	1.352986
N15	H38	1.008942
N15	C25	1.411381
N15	C26	1.363821
C16	C20	1.384426
C16	C19	1.386802
C17	C22	1.395588
C17	C21	1.392394
C18	C23	1.539057
C19	C21	1.384364
C20	C22	1.380146
C20	H33	1.080554
C21	H34	1.077181
C22	H35	1.083001
C23	H36	1.093743
C24	C26	1.494591
C24	C27	1.389226
C24	C28	1.387174
C27	C29	1.379856
C28	C30	1.379647
C29	H39	1.080845
C29	C31	1.386610
C30	C31	1.385823
C30	H40	1.080801
C31	H41	1.081081

Total SCF energy

	Value	Units
Total Energy	-2322.89102630	Eh
Nuclear Repulsion	3575.98422449	Eh
Electronic Energy	-5898.87525079	Eh
One Electron Energy	-10319.27678587	Eh
Two Electron Energy	4420.40153508	Eh
Potential Energy	-4638.63494585	Eh
Kinetic Energy	2315.74391955	Eh
Virial Ratio	2.00308631
Dispersion correction	-0.021788106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.32134	37.30965	-3.01169
y	2.75568	-3.28911	-0.53344
z	3.34851	-3.43915	-0.09065
μ [Debye]			7.77766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.8910263	Eh
Final Single Point Energy	-2322.91281441
Nuclear Repulsion	3575.98422449	Eh
Dispersion correction	-0.021788106	Eh

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