Novaluron_CONF24_water

Title:	Novaluron_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343446
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_CONF24_water
Cl	2.244472	-1.675706	0.905949
F	4.173731	2.145475	-1.292005
F	3.695909	0.061398	-1.576462
F	6.072820	1.485314	0.580251
F	-6.486729	0.246422	-2.297193
F	-6.330690	-0.888238	2.225510
F	6.664423	-1.983978	-1.097521
F	6.288830	-2.588705	0.931753
F	7.733823	-1.050292	0.506686
O	3.389483	0.979398	0.436358
O	5.541870	-0.675466	0.310972
O	-2.900315	2.718606	-0.523420
O	-4.174582	-1.142773	0.238384
N	-2.139691	0.616781	-0.043711
N	-4.409699	1.068369	-0.266728
C	2.018620	0.932924	0.265429
C	-0.759406	0.802969	0.037867
C	4.163566	0.944054	-0.675704
C	1.352663	-0.265212	0.484937
C	1.289722	2.057570	-0.068318
C	-0.021404	-0.331196	0.381793
C	-0.090819	2.004837	-0.187626
C	5.602120	0.569663	-0.309333
C	-6.364583	-0.302519	-0.032021
C	-3.088957	1.540283	-0.291562
C	-4.878887	-0.183651	-0.014163
C	-7.123857	-0.094950	-1.173300
C	-7.043872	-0.686005	1.115816
C	-8.493809	-0.249683	-1.191474
C	-8.412637	-0.838781	1.152077
C	-9.129447	-0.618059	-0.015123
C	6.553896	-1.553980	0.156034
H	1.793217	3.001787	-0.225858
H	-0.526872	-1.271452	0.564183
H	-0.617393	2.905321	-0.453307
H	6.232827	0.585868	-1.202583
H	-2.472143	-0.325476	0.144407
H	-5.093270	1.797383	-0.434407
H	-9.049908	-0.088734	-2.104698
H	-8.906582	-1.123124	2.071130
H	-10.203762	-0.737585	-0.007759

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	1.721066
F2	C18	1.350312
F3	C18	1.345046
F4	C23	1.360638
F5	C27	1.336264
F6	C28	1.334521
F7	C32	1.329855
F8	C32	1.320097
F9	C32	1.329995
O10	C16	1.382260
O10	C18	1.355410
O11	C23	1.392392
O11	C32	1.349070
O12	C25	1.215643
O13	C26	1.216446
N14	C17	1.395173
N14	C25	1.347365
N14	H37	1.016740
N15	C26	1.360691
N15	H38	1.013335
N15	C25	1.402740
C16	C20	1.381126
C16	C19	1.388241
C17	C22	1.393679
C17	C21	1.396160
C18	C23	1.530959
C19	C21	1.379512
C20	C22	1.386690
C20	H33	1.081606
C21	H34	1.082980
C22	H35	1.076447
C23	H36	1.093595
C24	C26	1.490551
C24	C28	1.387813
C24	C27	1.386398
C27	C29	1.378782
C28	C30	1.377742
C29	C31	1.386917
C29	H39	1.081263
C30	H40	1.081430
C30	C31	1.387404
C31	H41	1.080969

Solvation input


CPCM Dielectric	-0.04150745Eh
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	-2322.90670001	Eh
Nuclear Repulsion	3414.04872382	Eh
Electronic Energy	-5736.95542383	Eh
One Electron Energy	-9996.11741543	Eh
Two Electron Energy	4259.16199160	Eh
Potential Energy	-4638.55326524	Eh
Kinetic Energy	2315.64656523	Eh
Virial Ratio	2.00313525
Dispersion correction	-0.019482576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.29668	46.89597	-3.40071
y	9.11806	-9.01053	0.10753
z	-0.89165	0.21845	-0.67321
μ [Debye]			8.81591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.90670001	Eh
Final Single Point Energy	-2322.92618259
CPCM Dielectric	-0.04150745	Eh
Nuclear Repulsion	3414.04872382	Eh
Dispersion correction	-0.019482576	Eh

Report data

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