Novaluron_CONF14_octanol

Title:	Novaluron_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343498
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_CONF14_octanol
Cl	2.121036	-2.004829	-1.285810
F	4.066027	1.417610	1.406751
F	4.094002	2.528065	-0.447116
F	6.530344	1.729335	0.272699
F	-6.535176	-1.994811	1.613831
F	-6.467112	1.446928	-1.529606
F	6.701318	-2.302338	0.873071
F	7.890022	-0.872687	-0.211440
F	6.228098	-1.828590	-1.173826
O	3.371193	0.415222	-0.462549
O	5.821415	-0.387049	0.469551
O	-2.748341	2.201627	1.204594
O	-4.360440	-1.259820	-0.410273
N	-2.159253	0.267810	0.138496
N	-4.384462	0.789345	0.589294
C	2.015410	0.482751	-0.248031
C	-0.771720	0.400009	0.048519
C	4.239310	1.292916	0.078018
C	1.293108	-0.645044	-0.623768
C	1.328614	1.564487	0.274594
C	-0.079618	-0.688504	-0.482732
C	-0.049008	1.527819	0.426799
C	5.660685	0.806858	-0.222090
C	-6.460539	-0.268340	0.050019
C	-3.030416	1.147307	0.673716
C	-4.967081	-0.312011	0.044449
C	-7.200353	-1.150727	0.821712
C	-7.166867	0.609699	-0.757288
C	-8.578767	-1.166250	0.814108
C	-8.544577	0.632936	-0.802190
C	-9.241672	-0.264499	-0.006420
C	6.654517	-1.329445	-0.016387
H	1.830201	2.473136	0.572055
H	-0.616376	-1.578216	-0.788770
H	-0.534337	2.396320	0.838056
H	5.815464	0.716532	-1.301179
H	-2.553057	-0.589737	-0.237233
H	-4.997782	1.486600	0.993438
H	-9.120936	-1.865623	1.436452
H	-9.059247	1.332926	-1.446801
H	-10.322873	-0.261646	-0.026818

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	1.724175
F2	C18	1.345774
F3	C18	1.349990
F4	C23	1.360914
F5	C27	1.335062
F6	C28	1.336819
F7	C32	1.319032
F8	C32	1.331595
F9	C32	1.330655
O10	C16	1.374309
O10	C18	1.347660
O11	C32	1.348445
O11	C23	1.389106
O12	C25	1.213667
O13	C26	1.213725
N14	C17	1.396718
N14	C25	1.348666
N14	H37	1.015697
N15	C25	1.403105
N15	H38	1.012748
N15	C26	1.359885
C16	C19	1.390978
C16	C20	1.383827
C17	C21	1.395024
C17	C22	1.391892
C18	C23	1.531869
C19	C21	1.380636
C20	H33	1.079683
C20	C22	1.386490
C21	H34	1.083216
C22	H35	1.076555
C23	H36	1.093869
C24	C27	1.386161
C24	C26	1.494107
C24	C28	1.386217
C27	C29	1.378522
C28	C30	1.378637
C29	H39	1.081842
C29	C31	1.387755
C30	H40	1.081848
C30	C31	1.387293
C31	H41	1.081397

Solvation input


CPCM Dielectric	-0.03393083Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2322.91693831	Eh
Nuclear Repulsion	3385.32434531	Eh
Electronic Energy	-5708.24128362	Eh
One Electron Energy	-9938.11660008	Eh
Two Electron Energy	4229.87531646	Eh
Potential Energy	-4638.55742973	Eh
Kinetic Energy	2315.64049142	Eh
Virial Ratio	2.00314230
Dispersion correction	-0.019001067	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.43976	47.95834	-3.48143
y	6.45156	-6.23068	0.22088
z	1.03007	-1.64844	-0.61837
μ [Debye]			9.00510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.91693831	Eh
Final Single Point Energy	-2322.93593938
CPCM Dielectric	-0.03393083	Eh
Nuclear Repulsion	3385.32434531	Eh
Dispersion correction	-0.019001067	Eh

Report data

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