Novaluron_CONF32_gas

Title:	Novaluron_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343527
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_CONF32_gas
Cl	2.409302	-1.568812	-1.297797
F	3.951792	2.237470	1.082317
F	3.876119	1.322039	-0.866312
F	5.817530	0.399551	1.904726
F	-6.356487	-1.840261	1.097189
F	-6.807395	2.407888	-0.765778
F	7.405342	0.090917	-1.478412
F	6.850684	-1.978816	-1.279086
F	7.875821	-0.971111	0.322190
O	3.295345	0.115037	0.922698
O	5.739975	-0.533446	-0.140212
O	-2.569328	-1.287927	-1.562979
O	-4.556664	1.270681	1.027103
N	-2.193837	0.277562	0.065208
N	-4.349885	-0.299722	-0.612478
C	1.947529	0.210975	0.660842
C	-0.805022	0.226218	0.203687
C	4.114845	1.063103	0.430378
C	1.392539	-0.566028	-0.344495
C	1.120426	1.010291	1.430314
C	0.027175	-0.570887	-0.578729
C	-0.242164	1.019399	1.204320
C	5.575082	0.631532	0.591385
C	-6.534824	0.288045	0.162257
C	-2.957730	-0.484627	-0.751588
C	-5.052856	0.484952	0.253490
C	-7.139261	-0.874730	0.614760
C	-7.366350	1.287287	-0.319690
C	-8.506143	-1.060433	0.587907
C	-8.737902	1.142277	-0.375545
C	-9.297520	-0.039385	0.085515
C	6.958386	-0.838472	-0.631546
H	1.537701	1.609071	2.227669
H	-0.369472	-1.193305	-1.362996
H	-0.875440	1.643428	1.822701
H	6.232086	1.440138	0.252778
H	-2.692379	0.910996	0.680851
H	-4.871410	-0.893318	-1.240375
H	-8.935856	-1.981272	0.956045
H	-9.350562	1.939565	-0.772036
H	-10.370534	-0.166937	0.052503

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	1.717023
F2	C18	1.353052
F3	C18	1.343668
F4	C23	1.355530
F5	C27	1.333313
F6	C28	1.329350
F7	C32	1.334435
F8	C32	1.315786
F9	C32	1.329997
O10	C16	1.376365
O10	C18	1.346398
O11	C32	1.348694
O11	C23	1.385495
O12	C25	1.206028
O13	C26	1.209154
N14	C17	1.396646
N14	H37	1.014297
N14	C25	1.353374
N15	C25	1.411254
N15	H38	1.009257
N15	C26	1.363738
C16	C20	1.383869
C16	C19	1.386524
C17	C22	1.395425
C17	C21	1.392876
C18	C23	1.531166
C19	C21	1.385319
C20	H33	1.080940
C20	C22	1.381234
C21	H34	1.076944
C22	H35	1.082980
C23	H36	1.095515
C24	C26	1.497773
C24	C28	1.386432
C24	C27	1.386416
C27	C29	1.379700
C28	C30	1.380327
C29	C31	1.386079
C29	H39	1.080798
C30	H40	1.080845
C30	C31	1.386389
C31	H41	1.081073

Total SCF energy

	Value	Units
Total Energy	-2322.89458310	Eh
Nuclear Repulsion	3401.11823114	Eh
Electronic Energy	-5724.01281424	Eh
One Electron Energy	-9969.88999896	Eh
Two Electron Energy	4245.87718472	Eh
Potential Energy	-4638.63327495	Eh
Kinetic Energy	2315.73869185	Eh
Virial Ratio	2.00309011
Dispersion correction	-0.019275292	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.05483	49.21971	-2.83511
y	3.66135	-3.13224	0.52911
z	4.17835	-3.98289	0.19546
μ [Debye]			7.34752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.8945831	Eh
Final Single Point Energy	-2322.91385839
Nuclear Repulsion	3401.11823114	Eh
Dispersion correction	-0.019275292	Eh

Report data

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