Novaluron_CONF23_water

Title:	Novaluron_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343447
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_water
Cl	2.046052	0.588100	2.857760
F	4.088099	0.479867	-1.803701
F	3.760923	-1.378780	-0.753164
F	5.486717	-0.617739	1.220678
F	-6.593881	-2.306261	-1.132759
F	-6.720931	2.125483	0.312618
F	8.218851	-0.880199	-1.872801
F	8.285248	-0.503391	0.244482
F	7.812376	1.088201	-1.110907
O	3.212673	0.538468	0.250308
O	6.349503	-0.576290	-0.856918
O	-2.944392	0.203012	2.386545
O	-4.492304	-0.177824	-1.432238
N	-2.327239	0.019591	0.194046
N	-4.565540	0.021171	0.837347
C	1.852652	0.337063	0.183490
C	-0.936005	0.113444	0.268463
C	4.079015	-0.084574	-0.577091
C	1.167218	0.381247	1.388894
C	1.132050	0.163121	-0.987854
C	-0.213389	0.280462	1.446433
C	-0.243542	0.046374	-0.940496
C	5.477826	0.046513	0.033548
C	-6.616481	-0.094421	-0.397149
C	-3.213727	0.090168	1.205753
C	-5.124445	-0.081611	-0.397686
C	-7.307069	-1.226335	-0.803763
C	-7.370738	1.017017	-0.054701
C	-8.683158	-1.276325	-0.855752
C	-8.748912	1.020617	-0.100591
C	-9.395515	-0.139312	-0.501201
C	7.650440	-0.211743	-0.886780
H	1.614781	0.136152	-1.954082
H	-0.697515	0.331351	2.406992
H	-0.785876	-0.084142	-1.868651
H	5.719645	1.097014	0.213167
H	-2.715941	-0.081740	-0.739111
H	-5.193400	0.061356	1.631777
H	-9.186547	-2.181538	-1.166518
H	-9.303128	1.909337	0.168624
H	-10.475690	-0.157614	-0.539740

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	1.724153
F2	C18	1.350277
F3	C18	1.344304
F4	C23	1.360363
F5	C27	1.335334
F6	C28	1.336364
F7	C32	1.319910
F8	C32	1.329584
F9	C32	1.329026
O10	C16	1.376476
O10	C18	1.350303
O11	C32	1.351378
O11	C23	1.393066
O12	C25	1.216365
O13	C26	1.216206
N14	C17	1.396380
N14	C25	1.346994
N14	H37	1.015943
N15	C25	1.402812
N15	H38	1.013381
N15	C26	1.359502
C16	C20	1.386207
C16	C19	1.387361
C17	C22	1.394842
C17	C21	1.392007
C18	C23	1.531906
C19	C21	1.385476
C20	H33	1.080441
C20	C22	1.381349
C21	H34	1.076866
C22	H35	1.082881
C23	H36	1.092837
C24	C26	1.492091
C24	C27	1.386894
C24	C28	1.386171
C27	C29	1.377978
C28	C30	1.378943
C29	H39	1.081382
C29	C31	1.387789
C30	H40	1.081414
C30	C31	1.387090
C31	H41	1.081017

Solvation input


CPCM Dielectric	-0.04082509Eh
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	-2322.90566163	Eh
Nuclear Repulsion	3346.90605815	Eh
Electronic Energy	-5669.81171978	Eh
One Electron Energy	-9861.41748140	Eh
Two Electron Energy	4191.60576162	Eh
Potential Energy	-4638.53192729	Eh
Kinetic Energy	2315.62626565	Eh
Virial Ratio	2.00314360
Dispersion correction	-0.018725564	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.40650	50.76201	-3.64449
y	2.01820	-1.39385	0.62435
z	-1.02098	0.09148	-0.92950
μ [Debye]			9.69091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.90566163	Eh
Final Single Point Energy	-2322.9243872
CPCM Dielectric	-0.04082509	Eh
Nuclear Repulsion	3346.90605815	Eh
Dispersion correction	-0.018725564	Eh

Report data

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