Novaluron_CONF16_water

Title:	Novaluron_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343452
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_CONF16_water
Cl	2.495152	-1.369413	-1.635371
F	3.755510	0.292429	1.914459
F	4.150124	2.341329	1.381722
F	6.455518	1.103989	1.474394
F	-6.281401	-2.249844	0.441938
F	-6.719442	2.395988	0.234537
F	6.052327	-1.033645	-1.767673
F	6.388080	-2.556260	-0.287529
F	7.698609	-0.851701	-0.405358
O	3.380707	0.951006	-0.184157
O	5.623447	-0.667077	0.384505
O	-2.533154	-1.053095	-1.843335
O	-4.437104	0.882339	1.279934
N	-2.123193	0.189909	0.027036
N	-4.292756	-0.354293	-0.629170
C	2.023609	0.755496	-0.053410
C	-0.733945	0.326313	-0.040981
C	4.169424	1.079281	0.908624
C	1.466852	-0.306270	-0.749234
C	1.194368	1.593370	0.673895
C	0.098997	-0.527334	-0.758390
C	-0.169471	1.375628	0.682872
C	5.599668	0.721710	0.490542
C	-6.447164	0.077802	0.332459
C	-2.914181	-0.438835	-0.864963
C	-4.967152	0.245255	0.389797
C	-7.060377	-1.166485	0.378220
C	-7.281806	1.187149	0.292179
C	-8.430012	-1.322505	0.380250
C	-8.655813	1.081911	0.278408
C	-9.220502	-0.184568	0.325722
C	6.436546	-1.257043	-0.515234
H	1.590876	2.438770	1.218093
H	-0.288905	-1.371015	-1.304609
H	-0.805446	2.044117	1.249113
H	5.869575	1.242725	-0.432637
H	-2.590460	0.724359	0.753711
H	-4.840138	-0.820983	-1.342240
H	-8.866599	-2.310725	0.425774
H	-9.270782	1.969990	0.230116
H	-10.296811	-0.285870	0.320294

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	1.724214
F2	C18	1.342447
F3	C18	1.347946
F4	C23	1.358890
F5	C27	1.335863
F6	C28	1.334492
F7	C32	1.328960
F8	C32	1.319910
F9	C32	1.330104
O10	C16	1.377329
O10	C18	1.353772
O11	C23	1.393032
O11	C32	1.348599
O12	C25	1.216433
O13	C26	1.216212
N14	C17	1.397584
N14	H37	1.015890
N14	C25	1.347829
N15	C25	1.401148
N15	H38	1.012865
N15	C26	1.361088
C16	C20	1.385152
C16	C19	1.386181
C17	C21	1.391827
C17	C22	1.394151
C18	C23	1.532399
C19	C21	1.385634
C20	C22	1.381140
C20	H33	1.080773
C21	H34	1.077321
C22	H35	1.082576
C23	H36	1.093877
C24	C28	1.388849
C24	C26	1.490558
C24	C27	1.387939
C27	C29	1.378494
C28	C30	1.378100
C29	C31	1.386632
C29	H39	1.081323
C30	H40	1.081297
C30	C31	1.387473
C31	H41	1.081079

Solvation input


CPCM Dielectric	-0.04168037Eh
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	-2322.90588446	Eh
Nuclear Repulsion	3414.44492280	Eh
Electronic Energy	-5737.35080726	Eh
One Electron Energy	-9996.78906964	Eh
Two Electron Energy	4259.43826238	Eh
Potential Energy	-4638.55957693	Eh
Kinetic Energy	2315.65369248	Eh
Virial Ratio	2.00313181
Dispersion correction	-0.019569114	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.95360	47.24199	-3.71161
y	5.75408	-4.85182	0.90226
z	0.47336	-0.53684	-0.06348
μ [Debye]			9.71025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.90588446	Eh
Final Single Point Energy	-2322.92545357
CPCM Dielectric	-0.04168037	Eh
Nuclear Repulsion	3414.4449228	Eh
Dispersion correction	-0.019569114	Eh

Report data

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