Novaluron_CONF11_water

Title:	Novaluron_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343463
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_CONF11_water
Cl	2.008246	-1.923767	1.365750
F	3.560186	1.526475	1.220508
F	4.375776	1.918432	-0.738049
F	5.210763	-0.571117	1.583228
F	-6.575095	2.176720	0.900482
F	-6.515700	-2.305180	-0.392563
F	7.847066	-1.151359	0.366222
F	7.922461	0.623094	-0.826626
F	7.474356	-1.264913	-1.750542
O	3.321536	-0.011190	-0.379401
O	5.953557	-0.372048	-0.525556
O	-2.817702	1.819049	-1.829437
O	-4.378909	-0.795196	0.964086
N	-2.221372	0.352213	-0.180796
N	-4.451829	0.779116	-0.682703
C	1.953444	0.166487	-0.331852
C	-0.829209	0.351948	-0.277800
C	4.129145	0.936856	0.155665
C	1.207172	-0.711608	0.441640
C	1.303625	1.143988	-1.060387
C	-0.170656	-0.632442	0.460208
C	-0.078045	1.251024	-1.032618
C	5.460382	0.314122	0.583431
C	-6.502009	-0.059674	0.238500
C	-3.097764	1.030374	-0.948013
C	-5.011989	-0.066190	0.223947
C	-7.240343	1.059557	0.592331
C	-7.209604	-1.219348	-0.043927
C	-8.617376	1.049629	0.658450
C	-8.585458	-1.277158	0.000095
C	-9.280751	-0.129929	0.355370
C	7.287489	-0.532445	-0.669272
H	1.866795	1.834896	-1.673012
H	-0.738875	-1.336291	1.055030
H	-0.542731	2.037534	-1.602390
H	6.138176	1.086836	0.956745
H	-2.623962	-0.303244	0.483675
H	-5.077745	1.310072	-1.276229
H	-9.157657	1.941379	0.945332
H	-9.101833	-2.196636	-0.239030
H	-10.360472	-0.157153	0.398890

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	1.721926
F2	C18	1.343598
F3	C18	1.350201
F4	C23	1.358511
F5	C27	1.336250
F6	C28	1.334946
F7	C32	1.329823
F8	C32	1.327863
F9	C32	1.319308
O10	C16	1.380401
O10	C18	1.355477
O11	C23	1.394239
O11	C32	1.351205
O12	C25	1.215463
O13	C26	1.216571
N14	C17	1.395538
N14	C25	1.347808
N14	H37	1.016476
N15	C25	1.402502
N15	H38	1.012896
N15	C26	1.360270
C16	C19	1.387899
C16	C20	1.381498
C17	C22	1.393677
C17	C21	1.395483
C18	C23	1.530677
C19	C21	1.380225
C20	H33	1.081584
C20	C22	1.386088
C21	H34	1.082631
C22	H35	1.076648
C23	H36	1.093552
C24	C28	1.387552
C24	C26	1.490105
C24	C27	1.386727
C27	C29	1.378655
C28	C30	1.377771
C29	H39	1.081399
C29	C31	1.386824
C30	H40	1.081325
C30	C31	1.387727
C31	H41	1.080941

Solvation input


CPCM Dielectric	-0.04162782Eh
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	-2322.90594523	Eh
Nuclear Repulsion	3383.40634325	Eh
Electronic Energy	-5706.31228848	Eh
One Electron Energy	-9934.83850212	Eh
Two Electron Energy	4228.52621364	Eh
Potential Energy	-4638.56261499	Eh
Kinetic Energy	2315.65666976	Eh
Virial Ratio	2.00313055
Dispersion correction	-0.019144663	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.05797	48.66803	-3.38994
y	5.67830	-4.86252	0.81577
z	-3.08930	3.24134	0.15204
μ [Debye]			8.87095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.90594523	Eh
Final Single Point Energy	-2322.9250899
CPCM Dielectric	-0.04162782	Eh
Nuclear Repulsion	3383.40634325	Eh
Dispersion correction	-0.019144663	Eh

Report data

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