Novaluron_CONF42_gas

Title:	Novaluron_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343518
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_CONF42_gas
Cl	2.296643	-2.239799	-1.453658
F	3.941491	2.109895	-0.541183
F	3.803228	0.609266	-2.077873
F	6.375644	1.184127	-1.371908
F	-6.668852	-0.210027	-1.983072
F	-6.357583	0.898854	2.544061
F	6.834893	0.298074	2.648515
F	7.846633	-0.387209	0.872341
F	6.078365	-1.389225	1.545394
O	3.391447	0.025144	0.038504
O	5.897369	0.678876	0.753329
O	-2.700448	-2.119604	-0.859655
O	-4.359041	1.417408	0.494998
N	-2.156885	-0.012193	-0.149160
N	-4.367655	-0.736450	-0.245953
C	2.021910	0.048993	-0.071167
C	-0.762076	-0.048476	-0.161948
C	4.129229	0.800886	-0.788130
C	1.371336	-0.988836	-0.720962
C	1.273713	1.047167	0.527495
C	-0.012076	-1.053025	-0.768550
C	-0.104657	1.000918	0.480565
C	5.595531	0.415068	-0.575631
C	-6.452316	0.341655	0.277281
C	-3.001020	-1.025030	-0.452333
C	-4.961588	0.413909	0.185315
C	-7.258486	0.059560	-0.816942
C	-7.096904	0.635475	1.473119
C	-8.636387	0.058543	-0.748189
C	-8.471815	0.631223	1.590848
C	-9.233679	0.344529	0.468918
C	6.657784	-0.194932	1.440216
H	1.769154	1.848219	1.057495
H	-0.485742	-1.879181	-1.272527
H	-0.676179	1.783314	0.964033
H	5.735712	-0.635737	-0.849816
H	-2.589658	0.835115	0.204182
H	-4.955456	-1.527243	-0.463062
H	-9.222413	-0.157304	-1.630317
H	-8.931652	0.850797	2.544032
H	-10.312058	0.344407	0.544833

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	1.719868
F2	C18	1.345263
F3	C18	1.344036
F4	C23	1.354284
F5	C27	1.334243
F6	C28	1.327735
F7	C32	1.316970
F8	C32	1.331471
F9	C32	1.331587
O10	C16	1.374128
O10	C18	1.352561
O11	C23	1.388105
O11	C32	1.346694
O12	C25	1.205963
O13	C26	1.210775
N14	C17	1.395339
N14	C25	1.352892
N14	H37	1.014926
N15	H38	1.008960
N15	C25	1.411936
N15	C26	1.364578
C16	C19	1.386567
C16	C20	1.383671
C17	C21	1.392690
C17	C22	1.395081
C18	C23	1.531030
C19	C21	1.385718
C20	H33	1.080762
C20	C22	1.379944
C21	H34	1.077444
C22	H35	1.082831
C23	H36	1.094997
C24	C26	1.495309
C24	C28	1.389911
C24	C27	1.388096
C27	C29	1.379616
C28	C30	1.379949
C29	H39	1.080817
C29	C31	1.385603
C30	H40	1.080843
C30	C31	1.386130
C31	H41	1.081048

Total SCF energy

	Value	Units
Total Energy	-2322.89584213	Eh
Nuclear Repulsion	3395.63377711	Eh
Electronic Energy	-5718.52961924	Eh
One Electron Energy	-9958.68091797	Eh
Two Electron Energy	4240.15129873	Eh
Potential Energy	-4638.63867135	Eh
Kinetic Energy	2315.74282921	Eh
Virial Ratio	2.00308886
Dispersion correction	-0.019181433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.17218	48.02977	-3.14241
y	1.48947	-1.46156	0.02791
z	1.46915	-1.05165	0.41750
μ [Debye]			8.05787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.89584213	Eh
Final Single Point Energy	-2322.91502357
Nuclear Repulsion	3395.63377711	Eh
Dispersion correction	-0.019181433	Eh

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