Novaluron_CONF18_gas

Title:	Novaluron_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343534
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_CONF18_gas
Cl	2.577402	-1.741130	1.104659
F	3.642830	2.054825	-0.024915
F	4.143349	1.834591	-2.113243
F	6.358893	1.881353	-0.592014
F	-6.724337	0.119752	-2.317356
F	-6.199158	0.389950	2.312711
F	6.079341	-1.075616	2.294172
F	7.568362	-0.609429	0.806982
F	5.920062	-1.876826	0.300155
O	3.399844	0.057615	-0.997755
O	5.527216	0.271695	0.716632
O	-2.457791	-1.892666	1.091481
O	-4.407755	1.195010	-0.848482
N	-2.095992	-0.049357	-0.218849
N	-4.241419	-0.705741	0.396304
C	2.043533	0.085929	-0.793994
C	-0.708627	-0.057097	-0.367246
C	4.131830	1.192100	-0.923148
C	1.518192	-0.765566	0.166399
C	1.184488	0.873815	-1.540697
C	0.152337	-0.854460	0.380886
C	-0.176942	0.807758	-1.323487
C	5.565802	0.784048	-0.570043
C	-6.406186	0.256493	-0.008810
C	-2.850187	-0.941647	0.462028
C	-4.924547	0.312493	-0.200342
C	-7.258285	0.214061	-1.104946
C	-6.996195	0.333905	1.244499
C	-8.631563	0.233616	-0.972518
C	-8.363816	0.366452	1.423689
C	-9.174180	0.314711	0.300735
C	6.268260	-0.811559	1.018908
H	1.568425	1.531959	-2.307165
H	-0.220650	-1.534078	1.129156
H	-0.834982	1.429927	-1.917110
H	5.936153	0.067137	-1.310113
H	-2.604999	0.679206	-0.708902
H	-4.767524	-1.405281	0.898194
H	-9.258827	0.187406	-1.851452
H	-8.778684	0.436255	2.419232
H	-10.248399	0.337241	0.419732

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	1.718715
F2	C18	1.337998
F3	C18	1.352499
F4	C23	1.354088
F5	C27	1.328131
F6	C28	1.333974
F7	C32	1.315946
F8	C32	1.332679
F9	C32	1.331406
O10	C16	1.371824
O10	C18	1.352193
O11	C23	1.385470
O11	C32	1.346832
O12	C25	1.206077
O13	C26	1.210783
N14	C17	1.395300
N14	C25	1.352252
N14	H37	1.014911
N15	C26	1.363617
N15	C25	1.412621
N15	H38	1.008978
C16	C20	1.384301
C16	C19	1.386860
C17	C21	1.391671
C17	C22	1.394654
C18	C23	1.532144
C19	C21	1.385448
C20	H33	1.080756
C20	C22	1.380230
C21	H34	1.077454
C22	H35	1.082820
C23	H36	1.094909
C24	C26	1.495017
C24	C27	1.389024
C24	C28	1.387403
C27	C29	1.379787
C28	C30	1.379694
C29	H39	1.080796
C29	C31	1.386428
C30	H40	1.080784
C30	C31	1.385782
C31	H41	1.081025

Total SCF energy

	Value	Units
Total Energy	-2322.89401572	Eh
Nuclear Repulsion	3433.40587204	Eh
Electronic Energy	-5756.29988776	Eh
One Electron Energy	-10034.34959448	Eh
Two Electron Energy	4278.04970672	Eh
Potential Energy	-4638.64675620	Eh
Kinetic Energy	2315.75274049	Eh
Virial Ratio	2.00308378
Dispersion correction	-0.019846508	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.13673	47.13051	-3.00621
y	1.43295	-1.39265	0.04030
z	-5.12046	4.58866	-0.53180
μ [Debye]			7.76051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.89401572	Eh
Final Single Point Energy	-2322.91386222
Nuclear Repulsion	3433.40587204	Eh
Dispersion correction	-0.019846508	Eh

Report data

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