Novaluron_CONF40_water

Title:	Novaluron_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343435
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_CONF40_water
Cl	2.216375	1.980718	1.811177
F	3.558681	1.525642	-1.025352
F	3.919951	-0.423405	-1.865216
F	5.584860	1.128174	0.802676
F	-6.509105	-0.980135	-2.377472
F	-6.655631	0.295844	2.112699
F	8.063989	-0.421704	0.423843
F	7.618684	-1.001539	-1.592046
F	7.439552	-2.438578	-0.002361
O	3.335181	-0.268847	0.285581
O	5.953347	-0.889303	-0.118254
O	-2.704362	2.089701	0.775036
O	-4.469885	-1.466515	-0.373407
N	-2.220211	-0.064296	0.193294
N	-4.412072	0.722284	0.256942
C	1.956410	-0.194022	0.242446
C	-0.824654	-0.050122	0.240232
C	4.027474	0.299124	-0.731783
C	1.301753	0.817768	0.928129
C	1.215723	-1.149690	-0.429290
C	-0.081074	0.895440	0.942551
C	-0.163607	-1.079690	-0.430130
C	5.502520	0.410155	-0.348763
C	-6.530174	-0.338044	-0.132752
C	-3.045786	0.974462	0.431636
C	-5.043895	-0.431196	-0.092631
C	-7.219913	-0.663767	-1.293332
C	-7.292953	-0.000049	0.976451
C	-8.595492	-0.643868	-1.369603
C	-8.671214	0.017918	0.954078
C	-9.313387	-0.304296	-0.231794
C	7.258577	-1.171614	-0.323346
H	1.714356	-1.959641	-0.944144
H	-0.553927	1.683794	1.504497
H	-0.732662	-1.830626	-0.963048
H	6.061046	0.928071	-1.133545
H	-2.649227	-0.915558	-0.157727
H	-4.986262	1.540119	0.422031
H	-9.094473	-0.889494	-2.296948
H	-9.228213	0.275850	1.844360
H	-10.393568	-0.290881	-0.270630

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	1.723009
F2	C18	1.345472
F3	C18	1.348436
F4	C23	1.359464
F5	C27	1.334427
F6	C28	1.335961
F7	C32	1.330167
F8	C32	1.329738
F9	C32	1.319462
O10	C16	1.381473
O10	C18	1.355319
O11	C32	1.351069
O11	C23	1.394622
O12	C25	1.215834
O13	C26	1.216638
N14	C25	1.348109
N14	C17	1.396418
N14	H37	1.015833
N15	C25	1.400303
N15	H38	1.012819
N15	C26	1.360852
C16	C19	1.386527
C16	C20	1.383166
C17	C21	1.392929
C17	C22	1.395127
C18	C23	1.528003
C19	C21	1.385082
C20	H33	1.081541
C20	C22	1.381105
C21	H34	1.077439
C22	H35	1.082465
C23	H36	1.093650
C24	C26	1.489736
C24	C27	1.388806
C24	C28	1.387949
C27	C29	1.377836
C28	C30	1.378560
C29	H39	1.081334
C29	C31	1.387549
C30	H40	1.081378
C30	C31	1.386543
C31	H41	1.080962

Solvation input


CPCM Dielectric	-0.04292669Eh
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	-2322.90753839	Eh
Nuclear Repulsion	3385.50553399	Eh
Electronic Energy	-5708.41307238	Eh
One Electron Energy	-9939.20330101	Eh
Two Electron Energy	4230.79022863	Eh
Potential Energy	-4638.56559375	Eh
Kinetic Energy	2315.65805536	Eh
Virial Ratio	2.00313064
Dispersion correction	-0.019041462	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.32644	48.77538	-3.55106
y	-1.88836	1.39028	-0.49807
z	-1.02620	-0.06153	-1.08773
μ [Debye]			9.52455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.90753839	Eh
Final Single Point Energy	-2322.92657986
CPCM Dielectric	-0.04292669	Eh
Nuclear Repulsion	3385.50553399	Eh
Dispersion correction	-0.019041462	Eh

Report data

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