Novaluron_CONF80_water

Title:	Novaluron_CONF80_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343423
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_CONF80_water
Cl	2.735382	0.508290	-2.783691
F	4.850242	1.716181	1.465131
F	6.079631	1.818958	-0.309780
F	6.045704	-0.613148	0.770056
F	-5.208115	-1.579693	2.111999
F	-5.969203	0.225790	-2.135346
F	3.101008	-2.030728	-0.856338
F	2.045858	-1.832169	1.008305
F	3.943552	-2.841187	0.936350
O	3.955807	1.962909	-0.569920
O	3.800940	-0.628635	0.736113
O	-2.083047	1.665971	2.032345
O	-3.442738	-0.642695	-1.110518
N	-1.421255	0.699285	0.069189
N	-3.606348	0.510345	0.847010
C	2.623372	1.670158	-0.353889
C	-0.078134	1.068069	-0.008409
C	4.922537	1.351732	0.169101
C	1.926019	0.983562	-1.338291
C	1.953984	2.087063	0.779919
C	0.590849	0.678812	-1.169980
C	0.614220	1.787713	0.963970
C	4.948260	-0.184136	0.088579
C	-5.530305	-0.652233	-0.012184
C	-2.308037	1.005951	1.036494
C	-4.095814	-0.274914	-0.151120
C	-6.038181	-1.311699	1.099794
C	-6.417017	-0.419442	-1.057583
C	-7.351403	-1.721442	1.189003
C	-7.739512	-0.801900	-1.010926
C	-8.196915	-1.457824	0.122491
C	3.242096	-1.824926	0.447512
H	2.469451	2.659443	1.538308
H	0.066167	0.132411	-1.944090
H	0.134359	2.124316	1.866420
H	5.026283	-0.516899	-0.949257
H	-1.779468	0.149968	-0.707196
H	-4.245877	0.800622	1.576583
H	-7.701077	-2.239428	2.071508
H	-8.396440	-0.590070	-1.843247
H	-9.230575	-1.769799	0.174203

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	1.723407
F2	C18	1.348237
F3	C18	1.336598
F4	C23	1.361193
F5	C27	1.336185
F6	C28	1.333580
F7	C32	1.327511
F8	C32	1.321184
F9	C32	1.328077
O10	C18	1.361711
O10	C16	1.381215
O11	C32	1.351558
O11	C23	1.390404
O12	C25	1.215716
O13	C26	1.217463
N14	C25	1.347630
N14	H37	1.016287
N14	C17	1.394990
N15	C25	1.402548
N15	H38	1.012687
N15	C26	1.361056
C16	C19	1.388079
C16	C20	1.381090
C17	C22	1.393830
C17	C21	1.395817
C18	C23	1.538192
C19	C21	1.379812
C20	H33	1.080962
C20	C22	1.385082
C21	H34	1.083094
C22	H35	1.076097
C23	H36	1.092668
C24	C28	1.390435
C24	C27	1.389003
C24	C26	1.489778
C27	C29	1.378550
C28	C30	1.377477
C29	H39	1.081386
C29	C31	1.386302
C30	H40	1.081288
C30	C31	1.387115
C31	H41	1.080951

Solvation input


CPCM Dielectric	-0.03944994Eh
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	-2322.90187605	Eh
Nuclear Repulsion	3579.60422355	Eh
Electronic Energy	-5902.50609960	Eh
One Electron Energy	-10326.61424748	Eh
Two Electron Energy	4424.10814789	Eh
Potential Energy	-4638.55921555	Eh
Kinetic Energy	2315.65733950	Eh
Virial Ratio	2.00312850
Dispersion correction	-0.022005180	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.65671	35.97516	-3.68154
y	4.82199	-5.70013	-0.87815
z	2.65958	-2.93030	-0.27072
μ [Debye]			9.64484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.90187605	Eh
Final Single Point Energy	-2322.92388123
CPCM Dielectric	-0.03944994	Eh
Nuclear Repulsion	3579.60422355	Eh
Dispersion correction	-0.022005180	Eh

Report data

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