Novaluron_CONF25_water

Title:	Novaluron_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343445
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_CONF25_water
Cl	2.086428	1.054455	2.720972
F	4.153647	0.469620	-1.887257
F	3.636727	-1.307354	-0.770500
F	5.351913	-0.618793	1.221907
F	-6.475907	-2.338129	-1.215410
F	-6.807486	1.984130	0.508584
F	8.175752	-0.758188	0.348946
F	7.882247	0.784095	-1.108963
F	8.151708	-1.250800	-1.746776
O	3.223797	0.698267	0.126292
O	6.281570	-0.741502	-0.821757
O	-2.898738	0.386996	2.384282
O	-4.481937	-0.187039	-1.391824
N	-2.316043	0.201486	0.182479
N	-4.535055	0.073565	0.871362
C	1.859546	0.526794	0.091890
C	-0.925825	0.318000	0.229651
C	4.059067	-0.038258	-0.640434
C	1.187807	0.703802	1.292095
C	1.126018	0.247107	-1.050426
C	-0.192622	0.617433	1.374148
C	-0.248005	0.133833	-0.975464
C	5.443279	-0.005235	0.011535
C	-6.594293	-0.181361	-0.336356
C	-3.183956	0.235184	1.211453
C	-5.106459	-0.092781	-0.351670
C	-7.234314	-1.315141	-0.817295
C	-7.401368	0.867855	0.077452
C	-8.606645	-1.426730	-0.870968
C	-8.778109	0.808731	0.033795
C	-9.371103	-0.351104	-0.441781
C	7.607525	-0.483957	-0.821356
H	1.599541	0.121859	-2.013827
H	-0.667583	0.781873	2.326765
H	-0.801541	-0.095865	-1.877443
H	5.775046	1.025577	0.158758
H	-2.714941	0.037275	-0.737458
H	-5.148880	0.092343	1.677188
H	-9.067267	-2.332245	-1.241362
H	-9.371331	1.651562	0.361026
H	-10.449316	-0.417535	-0.481517

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	1.723997
F2	C18	1.349612
F3	C18	1.343835
F4	C23	1.360074
F5	C27	1.334234
F6	C28	1.335904
F7	C32	1.329546
F8	C32	1.328964
F9	C32	1.319313
O10	C16	1.375415
O10	C18	1.352041
O11	C32	1.350735
O11	C23	1.392550
O12	C25	1.216521
O13	C26	1.216895
N14	C17	1.395889
N14	C25	1.346550
N14	H37	1.016056
N15	C25	1.402587
N15	H38	1.013158
N15	C26	1.360140
C16	C20	1.386064
C16	C19	1.386743
C17	C21	1.391805
C17	C22	1.394869
C18	C23	1.530424
C19	C21	1.385560
C20	C22	1.380721
C20	H33	1.080765
C21	H34	1.077083
C22	H35	1.082926
C23	H36	1.092848
C24	C26	1.490547
C24	C27	1.387943
C24	C28	1.386889
C27	C29	1.377906
C28	C30	1.378701
C29	H39	1.081352
C29	C31	1.387649
C30	H40	1.081368
C30	C31	1.386734
C31	H41	1.080988

Solvation input


CPCM Dielectric	-0.04106242Eh
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	-2322.90587441	Eh
Nuclear Repulsion	3351.97123295	Eh
Electronic Energy	-5674.87710736	Eh
One Electron Energy	-9871.59072638	Eh
Two Electron Energy	4196.71361902	Eh
Potential Energy	-4638.55449163	Eh
Kinetic Energy	2315.64861723	Eh
Virial Ratio	2.00313401
Dispersion correction	-0.018755562	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.04563	50.43622	-3.60941
y	2.20926	-1.79208	0.41718
z	-1.04792	0.11283	-0.93509
μ [Debye]			9.53642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.90587441	Eh
Final Single Point Energy	-2322.92462997
CPCM Dielectric	-0.04106242	Eh
Nuclear Repulsion	3351.97123295	Eh
Dispersion correction	-0.018755562	Eh

Report data

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