Novaluron_CONF75_water

Title:	Novaluron_CONF75_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343427
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_CONF75_water
Cl	3.052259	0.884250	-2.680341
F	4.680661	1.628309	1.910966
F	6.042979	1.921184	0.257256
F	6.036519	-0.583486	1.108939
F	-5.006848	-2.515277	-0.639784
F	-6.290635	1.507689	1.355741
F	3.218071	-1.853355	-0.909052
F	2.100667	-1.992994	0.924327
F	4.047203	-2.900096	0.765643
O	3.939987	2.021222	-0.160151
O	3.806898	-0.693306	0.905932
O	-1.934936	0.228734	-2.378983
O	-3.638305	0.321782	1.389125
N	-1.446240	0.623378	-0.182968
N	-3.590026	0.025034	-0.869571
C	2.610728	1.646168	-0.137844
C	-0.091708	0.955003	-0.242680
C	4.869159	1.378821	0.599185
C	2.056432	1.116889	-1.291972
C	1.799663	1.850713	0.966328
C	0.717467	0.766038	-1.359653
C	0.465902	1.499992	0.915535
C	4.970920	-0.138997	0.388127
C	-5.598293	-0.481899	0.346864
C	-2.258289	0.299159	-1.208631
C	-4.185495	-0.009589	0.354293
C	-5.962383	-1.734561	-0.127969
C	-6.608205	0.294456	0.901371
C	-7.255183	-2.208940	-0.066052
C	-7.917500	-0.129246	0.971687
C	-8.229253	-1.390979	0.485862
C	3.310962	-1.850585	0.416133
H	2.196331	2.291670	1.869840
H	0.334772	0.344668	-2.273922
H	-0.154780	1.660826	1.787890
H	5.137811	-0.372936	-0.666441
H	-1.880496	0.694544	0.732466
H	-4.158377	-0.211108	-1.673910
H	-7.492377	-3.196526	-0.437227
H	-8.676701	0.512630	1.397013
H	-9.249996	-1.742896	0.539559

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	1.724344
F2	C18	1.348534
F3	C18	1.337508
F4	C23	1.361118
F5	C27	1.335859
F6	C28	1.333880
F7	C32	1.328440
F8	C32	1.320362
F9	C32	1.328789
O10	C18	1.361114
O10	C16	1.381337
O11	C32	1.350981
O11	C23	1.389362
O12	C25	1.216240
O13	C26	1.216594
N14	C17	1.395814
N14	H37	1.015708
N14	C25	1.347786
N15	C25	1.401296
N15	H38	1.012792
N15	C26	1.361479
C16	C19	1.385421
C16	C20	1.385230
C17	C22	1.396211
C17	C21	1.392157
C18	C23	1.535797
C19	C21	1.385823
C20	H33	1.080797
C20	C22	1.380038
C21	H34	1.076985
C22	H35	1.082644
C23	H36	1.093020
C24	C26	1.489674
C24	C27	1.388233
C24	C28	1.389290
C27	C29	1.378478
C28	C30	1.377941
C29	H39	1.081369
C29	C31	1.386536
C30	C31	1.387511
C30	H40	1.081339
C31	H41	1.081039

Solvation input


CPCM Dielectric	-0.04009053Eh
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	-2322.90274283	Eh
Nuclear Repulsion	3572.86846582	Eh
Electronic Energy	-5895.77120866	Eh
One Electron Energy	-10313.17553783	Eh
Two Electron Energy	4417.40432917	Eh
Potential Energy	-4638.55239945	Eh
Kinetic Energy	2315.64965661	Eh
Virial Ratio	2.00313220
Dispersion correction	-0.021984761	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.29408	36.60584	-3.68824
y	3.26374	-4.08847	-0.82473
z	0.36190	-0.10597	0.25593
μ [Debye]			9.62827

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.90274283	Eh
Final Single Point Energy	-2322.92472759
CPCM Dielectric	-0.04009053	Eh
Nuclear Repulsion	3572.86846582	Eh
Dispersion correction	-0.021984761	Eh

Report data

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