Novaluron_CONF147_water

Title:	Novaluron_CONF147_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343454
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_CONF147_water
Cl	2.460151	3.130337	-1.028161
F	4.518290	-0.237162	2.093975
F	5.722287	1.179989	0.999608
F	4.332584	0.551970	-1.309517
F	-5.337109	-2.908420	-0.241463
F	-6.617990	1.509476	0.533400
F	6.619514	-2.810505	-0.889958
F	5.127506	-2.082810	-2.259035
F	4.530263	-3.109247	-0.474223
O	3.617578	1.585952	1.161175
O	5.473595	-1.097001	-0.289201
O	-2.402464	1.842653	-1.438152
O	-3.891670	-0.859175	1.321602
N	-1.819280	0.648688	0.419698
N	-3.969244	0.550438	-0.469279
C	2.273666	1.328826	0.968292
C	-0.460833	0.938853	0.550129
C	4.525306	0.584212	1.022449
C	1.604944	2.009806	-0.038349
C	1.557999	0.476288	1.794035
C	0.247081	1.827539	-0.255182
C	0.209489	0.278933	1.581451
C	4.346940	-0.280374	-0.233799
C	-5.932214	-0.685635	0.146560
C	-2.668442	1.069277	-0.538383
C	-4.503797	-0.344942	0.405061
C	-6.303073	-1.993754	-0.131572
C	-6.951229	0.250165	0.238720
C	-7.615724	-2.368283	-0.320316
C	-8.279283	-0.075428	0.063203
C	-8.599407	-1.394899	-0.218294
C	5.423022	-2.260621	-0.975283
H	2.040983	-0.033632	2.615368
H	-0.230547	2.379332	-1.047380
H	-0.331726	-0.397018	2.230850
H	3.410647	-0.843395	-0.208496
H	-2.192418	-0.012401	1.094944
H	-4.564226	0.880635	-1.219687
H	-7.863698	-3.396893	-0.543035
H	-9.044306	0.683885	0.150366
H	-9.635012	-1.670951	-0.359491

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	1.722410
F2	C18	1.350138
F3	C18	1.337249
F4	C23	1.360210
F5	C27	1.334832
F6	C28	1.335571
F7	C32	1.319563
F8	C32	1.329273
F9	C32	1.329754
O10	C18	1.358933
O10	C16	1.381817
O11	C23	1.392588
O11	C32	1.351768
O12	C25	1.215911
O13	C26	1.216216
N14	H37	1.015986
N14	C17	1.395201
N14	C25	1.347550
N15	C25	1.402161
N15	H38	1.012989
N15	C26	1.360854
C16	C20	1.385948
C16	C19	1.387173
C17	C21	1.392634
C17	C22	1.395869
C18	C23	1.535410
C19	C21	1.387094
C20	C22	1.379355
C20	H33	1.080685
C21	H34	1.077117
C22	H35	1.082378
C23	H36	1.092830
C24	C27	1.387829
C24	C26	1.491063
C24	C28	1.386581
C27	C29	1.378024
C28	C30	1.378602
C29	H39	1.081265
C29	C31	1.387630
C30	C31	1.386623
C30	H40	1.081394
C31	H41	1.081027

Solvation input


CPCM Dielectric	-0.04305844Eh
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	-2322.90428996	Eh
Nuclear Repulsion	3441.37564798	Eh
Electronic Energy	-5764.27993793	Eh
One Electron Energy	-10049.78551874	Eh
Two Electron Energy	4285.50558081	Eh
Potential Energy	-4638.54072691	Eh
Kinetic Energy	2315.63643695	Eh
Virial Ratio	2.00313860
Dispersion correction	-0.019773528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.44999	42.96021	-4.48978
y	0.88684	-2.55584	-1.66900
z	5.36868	-4.95650	0.41218
μ [Debye]			12.22010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.90428996	Eh
Final Single Point Energy	-2322.92406348
CPCM Dielectric	-0.04305844	Eh
Nuclear Repulsion	3441.37564798	Eh
Dispersion correction	-0.019773528	Eh

Report data

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