Novaluron_CONF39_octanol

Title:	Novaluron_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343479
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_CONF39_octanol
Cl	2.227505	-0.728622	2.666053
F	3.697923	1.623942	1.016290
F	3.871531	1.552414	-1.126261
F	5.726022	-0.243049	1.258087
F	-6.594167	-2.033206	0.656304
F	-6.542235	2.176499	-1.370905
F	7.863326	-1.176571	-0.571139
F	7.783953	0.778732	-1.445441
F	7.146991	-0.935974	-2.582579
O	3.333177	-0.315241	-0.024928
O	5.870690	-0.272041	-0.989176
O	-2.776098	-0.225802	2.363855
O	-4.406911	0.193251	-1.408331
N	-2.217167	-0.038796	0.155960
N	-4.436234	-0.018397	0.858809
C	1.958899	-0.208749	0.037853
C	-0.825344	-0.106067	0.190326
C	4.058040	0.823843	-0.004295
C	1.308613	-0.399589	1.246752
C	1.209938	0.024850	-1.102476
C	-0.074027	-0.357992	1.336427
C	-0.166907	0.077296	-1.027568
C	5.545897	0.489886	0.126847
C	-6.513114	0.075129	-0.351664
C	-3.076123	-0.103442	1.194417
C	-5.021425	0.084520	-0.365576
C	-7.252704	-0.995347	0.131945
C	-7.225775	1.125030	-0.917301
C	-8.629750	-1.036595	0.069787
C	-8.601469	1.131056	-0.997844
C	-9.295270	0.037668	-0.500385
C	7.155922	-0.392356	-1.379371
H	1.699798	0.146894	-2.059051
H	-0.541803	-0.519421	2.293546
H	-0.737698	0.261939	-1.929356
H	6.132413	1.409210	0.204443
H	-2.632996	0.092814	-0.762034
H	-5.040635	-0.039363	1.671247
H	-9.167253	-1.893268	0.453391
H	-9.117835	1.972605	-1.439612
H	-10.374981	0.023300	-0.558224

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	1.722510
F2	C18	1.345896
F3	C18	1.350707
F4	C23	1.359905
F5	C27	1.336329
F6	C28	1.333631
F7	C32	1.329907
F8	C32	1.330502
F9	C32	1.320345
O10	C16	1.379827
O10	C18	1.350320
O11	C32	1.348536
O11	C23	1.389795
O12	C25	1.213496
O13	C26	1.215232
N14	C17	1.393871
N14	C25	1.349214
N14	H37	1.016340
N15	C25	1.403484
N15	H38	1.012816
N15	C26	1.360940
C16	C20	1.384146
C16	C19	1.385904
C17	C22	1.396577
C17	C21	1.393374
C18	C23	1.530504
C19	C21	1.386169
C20	C22	1.379878
C20	H33	1.081616
C21	H34	1.077474
C22	H35	1.083105
C23	H36	1.093242
C24	C28	1.389289
C24	C26	1.491783
C24	C27	1.388089
C27	C29	1.379065
C28	C30	1.378063
C29	H39	1.081642
C29	C31	1.386382
C30	H40	1.081664
C30	C31	1.387200
C31	H41	1.081355

Solvation input


CPCM Dielectric	-0.03527422Eh
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	-2322.91845051	Eh
Nuclear Repulsion	3380.70345768	Eh
Electronic Energy	-5703.62190820	Eh
One Electron Energy	-9929.47908735	Eh
Two Electron Energy	4225.85717916	Eh
Potential Energy	-4638.58221898	Eh
Kinetic Energy	2315.66376846	Eh
Virial Ratio	2.00313287
Dispersion correction	-0.018939285	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.20416	48.70144	-3.50272
y	0.71912	-0.00175	0.71737
z	-1.70891	0.75661	-0.95230
μ [Debye]			9.40484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.91845051	Eh
Final Single Point Energy	-2322.9373898
CPCM Dielectric	-0.03527422	Eh
Nuclear Repulsion	3380.70345768	Eh
Dispersion correction	-0.018939285	Eh

Report data

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