Novaluron_CONF16_gas

Title:	Novaluron_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343536
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_CONF16_gas
Cl	2.486214	-1.323783	-1.740573
F	3.837281	0.484890	2.043971
F	4.148993	2.456218	1.223285
F	6.493337	1.217490	1.449918
F	-6.309566	-2.228014	0.370514
F	-6.712697	2.427449	0.200443
F	5.828814	-0.969176	-1.732517
F	6.316852	-2.513285	-0.312127
F	7.630007	-0.825678	-0.586941
O	3.398193	0.843266	-0.118450
O	5.675384	-0.614051	0.457776
O	-2.513937	-1.304402	-1.700341
O	-4.429316	0.967590	1.173821
N	-2.114116	0.167478	0.006829
N	-4.279609	-0.430110	-0.616706
C	2.043516	0.673766	0.003629
C	-0.722700	0.278717	-0.028094
C	4.194582	1.137130	0.930745
C	1.474149	-0.323699	-0.775472
C	1.219846	1.465257	0.786903
C	0.104736	-0.523808	-0.808274
C	-0.146846	1.262668	0.774096
C	5.624165	0.770084	0.512502
C	-6.443946	0.106040	0.286916
C	-2.889995	-0.568248	-0.821595
C	-4.957767	0.262802	0.343026
C	-7.071151	-1.132571	0.334648
C	-7.270309	1.224795	0.266435
C	-8.442923	-1.276364	0.357219
C	-8.646851	1.126788	0.277531
C	-9.223954	-0.132418	0.327089
C	6.357367	-1.216892	-0.536569
H	1.624371	2.260429	1.395967
H	-0.297733	-1.299774	-1.437695
H	-0.774112	1.896337	1.388608
H	5.860651	1.250063	-0.442812
H	-2.604952	0.739572	0.685875
H	-4.808703	-0.978359	-1.277919
H	-8.883171	-2.262423	0.402620
H	-9.250089	2.023121	0.248197
H	-10.301066	-0.223777	0.341508

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	1.719262
F2	C18	1.338788
F3	C18	1.351906
F4	C23	1.354393
F5	C27	1.334651
F6	C28	1.327276
F7	C32	1.330798
F8	C32	1.316302
F9	C32	1.332366
O10	C16	1.370687
O10	C18	1.349593
O11	C32	1.348050
O11	C23	1.386163
O12	C25	1.206456
O13	C26	1.210870
N14	C17	1.396292
N14	H37	1.014552
N14	C25	1.352615
N15	C25	1.411414
N15	H38	1.008821
N15	C26	1.364225
C16	C20	1.385066
C16	C19	1.387845
C17	C21	1.391897
C17	C22	1.394014
C18	C23	1.534066
C19	C21	1.384345
C20	H33	1.080231
C20	C22	1.381685
C21	H34	1.077161
C22	H35	1.082878
C23	H36	1.094957
C24	C26	1.495477
C24	C28	1.391010
C24	C27	1.389180
C27	C29	1.379472
C28	C30	1.380071
C29	H39	1.080829
C29	C31	1.385471
C30	H40	1.080819
C30	C31	1.386039
C31	H41	1.081076

Total SCF energy

	Value	Units
Total Energy	-2322.89377588	Eh
Nuclear Repulsion	3417.25214118	Eh
Electronic Energy	-5740.14591706	Eh
One Electron Energy	-10002.00547765	Eh
Two Electron Energy	4261.85956059	Eh
Potential Energy	-4638.62148365	Eh
Kinetic Energy	2315.72770778	Eh
Virial Ratio	2.00309452
Dispersion correction	-0.019519906	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.63452	47.60641	-3.02811
y	4.91715	-4.40460	0.51255
z	1.09502	-1.15186	-0.05684
μ [Debye]			7.80766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.89377588	Eh
Final Single Point Energy	-2322.91329578
Nuclear Repulsion	3417.25214118	Eh
Dispersion correction	-0.019519906	Eh

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