Novaluron_CONF48_gas

Title:	Novaluron_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343514
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_CONF48_gas
Cl	1.902624	-1.557649	1.860199
F	4.209331	1.334223	-1.251918
F	3.433148	-0.671347	-1.053073
F	5.163857	-1.214783	0.963149
F	-6.104825	-2.167616	-1.076491
F	-6.998967	1.841246	1.137419
F	8.033768	0.519424	-0.134786
F	8.038669	-0.673155	-1.928668
F	7.842202	-1.608934	-0.002344
O	3.251308	0.741805	0.663771
O	6.170272	-0.437097	-0.895406
O	-2.867032	2.488492	-1.103881
O	-4.406255	-0.763291	0.930909
N	-2.283460	0.723831	0.237246
N	-4.487715	1.088839	-0.394003
C	1.885162	0.766289	0.500535
C	-0.892854	0.810080	0.287120
C	4.013811	0.325906	-0.375722
C	1.127884	-0.258530	1.050227
C	1.247271	1.805978	-0.149132
C	-0.248034	-0.232822	0.951282
C	-0.133663	1.840340	-0.264243
C	5.366776	-0.120529	0.189509
C	-6.502170	-0.154995	0.034719
C	-3.138591	1.509157	-0.455214
C	-5.032899	0.017856	0.250354
C	-6.984198	-1.296943	-0.590972
C	-7.439309	0.745190	0.517526
C	-8.333551	-1.537616	-0.746853
C	-8.798246	0.541567	0.390870
C	-9.233828	-0.608947	-0.246969
C	7.504558	-0.550836	-0.730356
H	1.832808	2.613449	-0.567248
H	-0.820207	-1.043333	1.384593
H	-0.603588	2.661695	-0.778855
H	5.793810	0.674435	0.808491
H	-2.706263	-0.063019	0.720659
H	-5.097037	1.674598	-0.945224
H	-8.667947	-2.434863	-1.248153
H	-9.494290	1.265854	0.789527
H	-10.294664	-0.785779	-0.356292

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	1.715805
F2	C18	1.350056
F3	C18	1.338091
F4	C23	1.355392
F5	C27	1.329322
F6	C28	1.333982
F7	C32	1.334250
F8	C32	1.317645
F9	C32	1.327997
O10	C18	1.354595
O10	C16	1.376082
O11	C23	1.386673
O11	C32	1.349258
O12	C25	1.205658
O13	C26	1.210797
N14	C17	1.394170
N14	C25	1.351846
N14	H37	1.015669
N15	C25	1.414408
N15	H38	1.009075
N15	C26	1.363608
C16	C20	1.382000
C16	C19	1.387763
C17	C22	1.393488
C17	C21	1.394471
C18	C23	1.532744
C19	C21	1.379711
C20	H33	1.081519
C20	C22	1.386149
C21	H34	1.082621
C22	H35	1.077163
C23	H36	1.094287
C24	C26	1.495036
C24	C27	1.388483
C24	C28	1.386241
C27	C29	1.379484
C28	C30	1.379933
C29	C31	1.386654
C29	H39	1.080821
C30	H40	1.080739
C30	C31	1.385732
C31	H41	1.081015

Total SCF energy

	Value	Units
Total Energy	-2322.89384295	Eh
Nuclear Repulsion	3377.40303566	Eh
Electronic Energy	-5700.29687862	Eh
One Electron Energy	-9922.32544168	Eh
Two Electron Energy	4222.02856307	Eh
Potential Energy	-4638.64275300	Eh
Kinetic Energy	2315.74891005	Eh
Virial Ratio	2.00308537
Dispersion correction	-0.018995160	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.64151	49.73470	-2.90681
y	8.85871	-8.50797	0.35073
z	0.41704	-0.38574	0.03131
μ [Debye]			7.44254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.89384295	Eh
Final Single Point Energy	-2322.91283811
Nuclear Repulsion	3377.40303566	Eh
Dispersion correction	-0.018995160	Eh

Report data

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