Novaluron_CONF41_water

Title:	Novaluron_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343434
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_CONF41_water
Cl	1.956262	-2.096892	1.544766
F	3.991189	0.281986	-1.979216
F	3.612577	-1.683230	-1.194998
F	6.248091	-1.049091	-1.500784
F	-6.533568	-0.071758	-2.266850
F	-6.575077	-0.146692	2.406418
F	6.940566	0.228537	1.853018
F	7.171266	2.149605	0.913441
F	8.171279	0.422904	0.111631
O	3.372644	0.078566	0.158959
O	5.967421	0.689959	-0.100959
O	-2.700238	2.186781	-1.231279
O	-4.426458	-1.068305	0.652384
N	-2.182582	0.270976	-0.096194
N	-4.390087	0.919266	-0.461531
C	1.997063	0.135078	0.031822
C	-0.786767	0.291123	-0.099292
C	4.078911	-0.465642	-0.860369
C	1.211596	-0.823678	0.657226
C	1.383971	1.167305	-0.650904
C	-0.165523	-0.747361	0.597271
C	0.002841	1.254950	-0.724819
C	5.541292	-0.594235	-0.430718
C	-6.499641	-0.096333	0.071154
C	-3.022661	1.179197	-0.631774
C	-5.010189	-0.145387	0.116203
C	-7.215880	-0.077649	-1.117871
C	-7.237435	-0.135969	1.247745
C	-8.593898	-0.088582	-1.156117
C	-8.615264	-0.136357	1.260428
C	-9.285055	-0.114432	0.045642
C	7.053296	0.854673	0.686441
H	1.984189	1.935053	-1.120018
H	-0.763337	-1.500771	1.094597
H	-0.429388	2.076500	-1.269232
H	5.639288	-1.307632	0.391387
H	-2.615702	-0.511981	0.385525
H	-4.975841	1.652346	-0.842817
H	-9.113796	-0.081301	-2.104270
H	-9.152648	-0.152252	2.198714
H	-10.365978	-0.118621	0.036045

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	1.721432
F2	C18	1.348503
F3	C18	1.346092
F4	C23	1.360698
F5	C27	1.336315
F6	C28	1.334675
F7	C32	1.328780
F8	C32	1.319960
F9	C32	1.329179
O10	C18	1.354254
O10	C16	1.382599
O11	C32	1.351390
O11	C23	1.392653
O12	C25	1.215972
O13	C26	1.216556
N14	C17	1.395964
N14	C25	1.348126
N14	H37	1.016203
N15	H38	1.012864
N15	C25	1.402284
N15	C26	1.360805
C16	C19	1.388273
C16	C20	1.381119
C17	C22	1.394176
C17	C21	1.396278
C18	C23	1.529606
C19	C21	1.380535
C20	H33	1.081557
C20	C22	1.385881
C21	H34	1.082747
C22	H35	1.076175
C23	H36	1.092884
C24	C26	1.490940
C24	C28	1.389344
C24	C27	1.388210
C27	C29	1.378592
C28	C30	1.377887
C29	H39	1.081361
C29	C31	1.386575
C30	H40	1.081395
C30	C31	1.387374
C31	H41	1.080974

Solvation input


CPCM Dielectric	-0.04013772Eh
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	-2322.90707256	Eh
Nuclear Repulsion	3378.73085180	Eh
Electronic Energy	-5701.63792436	Eh
One Electron Energy	-9925.07461703	Eh
Two Electron Energy	4223.43669267	Eh
Potential Energy	-4638.54579641	Eh
Kinetic Energy	2315.63872385	Eh
Virial Ratio	2.00313881
Dispersion correction	-0.018910189	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.91621	48.09501	-3.82120
y	4.59194	-4.65651	-0.06457
z	-1.70535	2.21797	0.51262
μ [Debye]			9.80110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.90707256	Eh
Final Single Point Energy	-2322.92598275
CPCM Dielectric	-0.04013772	Eh
Nuclear Repulsion	3378.7308518	Eh
Dispersion correction	-0.018910189	Eh

Report data

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