Novaluron_CONF23_gas

Title:	Novaluron_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343533
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_CONF23_gas
Cl	2.159613	-0.056825	2.737360
F	3.904175	-0.291573	-1.685922
F	3.595107	-1.417307	0.125515
F	5.546785	0.034410	1.394627
F	-6.222198	-2.278093	-0.585639
F	-6.997805	2.296393	-0.195689
F	8.007872	-1.708659	-1.428535
F	8.231574	-0.123511	0.012866
F	7.419904	0.303036	-1.922492
O	3.231419	0.786074	0.145190
O	6.225141	-0.930877	-0.511594
O	-2.829663	-0.506633	2.269971
O	-4.514451	0.730066	-1.305936
N	-2.300176	0.319460	0.200168
N	-4.499839	-0.124281	0.808269
C	1.865336	0.626781	0.155453
C	-0.909198	0.400337	0.251485
C	3.988616	-0.225925	-0.339014
C	1.228114	0.249420	1.327857
C	1.109491	0.897375	-0.970817
C	-0.151275	0.136940	1.389581
C	-0.265063	0.785568	-0.924771
C	5.439583	0.068065	0.046717
C	-6.572187	0.013522	-0.380064
C	-3.134230	-0.122824	1.168288
C	-5.095218	0.251525	-0.358785
C	-7.086555	-1.264784	-0.523514
C	-7.475606	1.063216	-0.338654
C	-8.440785	-1.513682	-0.610213
C	-8.838963	0.862586	-0.415587
C	-9.309696	-0.434735	-0.553272
C	7.457584	-0.612407	-0.952294
H	1.595621	1.209571	-1.884471
H	-0.615513	-0.158658	2.315772
H	-0.842800	0.997678	-1.815740
H	5.713374	1.068569	-0.303655
H	-2.741496	0.614402	-0.664790
H	-5.089011	-0.479722	1.546518
H	-8.801619	-2.526072	-0.724474
H	-9.513866	1.705641	-0.370009
H	-10.374794	-0.608014	-0.617989

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	1.717025
F2	C18	1.351148
F3	C18	1.337919
F4	C23	1.352585
F5	C27	1.333330
F6	C28	1.330210
F7	C32	1.315823
F8	C32	1.330268
F9	C32	1.334444
O10	C16	1.375377
O10	C18	1.353493
O11	C23	1.388055
O11	C32	1.347054
O12	C25	1.205726
O13	C26	1.209705
N14	C17	1.394272
N14	H37	1.014843
N14	C25	1.352227
N15	C25	1.412269
N15	H38	1.009194
N15	C26	1.362983
C16	C19	1.386717
C16	C20	1.383115
C17	C21	1.392511
C17	C22	1.395310
C18	C23	1.529877
C19	C21	1.385343
C20	H33	1.080996
C20	C22	1.379862
C21	H34	1.077369
C22	H35	1.082865
C23	H36	1.094865
C24	C26	1.496174
C24	C28	1.385546
C24	C27	1.385359
C27	C29	1.379640
C28	C30	1.380186
C29	H39	1.080829
C29	C31	1.386497
C30	H40	1.080885
C30	C31	1.386935
C31	H41	1.081040

Total SCF energy

	Value	Units
Total Energy	-2322.89485982	Eh
Nuclear Repulsion	3374.79620724	Eh
Electronic Energy	-5697.69106706	Eh
One Electron Energy	-9917.07944184	Eh
Two Electron Energy	4219.38837478	Eh
Potential Energy	-4638.66454142	Eh
Kinetic Energy	2315.76968161	Eh
Virial Ratio	2.00307681
Dispersion correction	-0.019047469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.44095	50.43344	-3.00752
y	4.71970	-4.29821	0.42148
z	-2.04631	1.30368	-0.74263
μ [Debye]			7.94665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.89485982	Eh
Final Single Point Energy	-2322.91390728
Nuclear Repulsion	3374.79620724	Eh
Dispersion correction	-0.019047469	Eh

Report data

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