Novaluron_CONF34_water

Title:	Novaluron_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343439
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_CONF34_water
Cl	1.929529	-0.508690	2.665365
F	3.565941	1.682345	0.972477
F	3.950001	1.418499	-1.128541
F	5.609769	-0.042443	1.595504
F	-6.452953	1.782221	-1.468105
F	-6.705472	-1.643326	1.704643
F	8.075735	-0.668096	0.040939
F	7.658071	0.812672	-1.448051
F	7.404480	-1.271419	-1.910792
O	3.351749	-0.357842	0.090758
O	5.963501	-0.362987	-0.602066
O	-2.694564	-0.410680	-2.432798
O	-4.458238	0.059589	1.274722
N	-2.200626	-0.175246	-0.215433
N	-4.400316	-0.211263	-0.984743
C	1.975935	-0.282662	-0.021515
C	-0.805161	-0.222710	-0.227052
C	4.045703	0.805345	0.069524
C	1.188486	-0.353643	1.119471
C	1.366934	-0.192874	-1.257895
C	-0.188864	-0.330423	1.020494
C	-0.013166	-0.159646	-1.372711
C	5.520885	0.535665	0.367906
C	-6.517878	0.065189	0.120637
C	-3.030515	-0.273230	-1.272840
C	-5.032698	-0.019841	0.204769
C	-7.182575	0.977435	-0.689414
C	-7.309642	-0.741730	0.929961
C	-8.555773	1.098553	-0.704596
C	-8.685207	-0.666797	0.939342
C	-9.299834	0.265599	0.116690
C	7.264767	-0.361542	-0.965556
H	1.969824	-0.163228	-2.155029
H	-0.789574	-0.392202	1.919283
H	-0.443970	-0.077517	-2.355544
H	6.081814	1.474370	0.376497
H	-2.640178	-0.108730	0.697840
H	-4.974690	-0.318275	-1.811350
H	-9.031072	1.831295	-1.342019
H	-9.262172	-1.323471	1.575795
H	-10.377993	0.343365	0.115622

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	1.721329
F2	C18	1.347080
F3	C18	1.349250
F4	C23	1.359818
F5	C27	1.336558
F6	C28	1.333428
F7	C32	1.328411
F8	C32	1.329010
F9	C32	1.319419
O10	C16	1.382433
O10	C18	1.354632
O11	C32	1.351081
O11	C23	1.394392
O12	C25	1.215425
O13	C26	1.217010
N14	H37	1.015725
N14	C25	1.347749
N14	C17	1.396320
N15	C25	1.401140
N15	H38	1.012243
N15	C26	1.360694
C16	C20	1.381152
C16	C19	1.388151
C17	C21	1.395634
C17	C22	1.394191
C18	C23	1.529026
C19	C21	1.381097
C20	H33	1.081298
C20	C22	1.385266
C21	H34	1.082816
C22	H35	1.076243
C23	H36	1.093564
C24	C26	1.489989
C24	C27	1.389315
C24	C28	1.390329
C27	C29	1.378613
C28	C30	1.377636
C29	H39	1.081262
C29	C31	1.386344
C30	H40	1.081287
C30	C31	1.387042
C31	H41	1.080960

Solvation input


CPCM Dielectric	-0.04164292Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2322.90762630	Eh
Nuclear Repulsion	3379.95651886	Eh
Electronic Energy	-5702.86414516	Eh
One Electron Energy	-9927.93829232	Eh
Two Electron Energy	4225.07414716	Eh
Potential Energy	-4638.55713535	Eh
Kinetic Energy	2315.64950905	Eh
Virial Ratio	2.00313438
Dispersion correction	-0.018923326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.65029	48.15684	-3.49344
y	-0.06535	0.79938	0.73403
z	-4.88353	4.45941	-0.42412
μ [Debye]			9.13733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.9076263	Eh
Final Single Point Energy	-2322.92654962
CPCM Dielectric	-0.04164292	Eh
Nuclear Repulsion	3379.95651886	Eh
Dispersion correction	-0.018923326	Eh

Report data

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