Novaluron_CONF77_water

Title:	Novaluron_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343426
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_CONF77_water
Cl	3.139807	-0.467187	-2.751028
F	4.553392	2.397820	0.990246
F	6.029019	1.898625	-0.508460
F	5.883409	0.084174	1.440733
F	-5.981653	-0.358221	-1.872938
F	-5.305484	-0.186720	2.750395
F	2.024623	-1.339132	1.752366
F	4.004116	-2.141358	2.027411
F	3.162497	-2.035703	0.062334
O	3.963065	1.765711	-1.073636
O	3.678018	-0.136617	1.108977
O	-1.612395	-1.576122	-1.547660
O	-3.727876	1.158332	0.722256
N	-1.423364	0.469455	-0.548532
N	-3.419032	-0.734048	-0.507941
C	2.621443	1.458108	-0.943206
C	-0.071165	0.755987	-0.742797
C	4.823184	1.565600	-0.036586
C	2.103443	0.412119	-1.689885
C	1.770897	2.198176	-0.139201
C	0.768475	0.051065	-1.601575
C	0.440824	1.845138	-0.035713
C	4.900420	0.126643	0.500526
C	-5.581879	-0.278206	0.429697
C	-2.079428	-0.651621	-0.910383
C	-4.163059	0.133489	0.232393
C	-6.451332	-0.500872	-0.629991
C	-6.112813	-0.394546	1.708906
C	-7.775948	-0.837425	-0.449244
C	-7.426486	-0.740880	1.939627
C	-8.252569	-0.959843	0.847022
C	3.234678	-1.405819	1.231521
H	2.137215	3.051719	0.413441
H	0.408045	-0.767894	-2.201185
H	-0.207764	2.422659	0.610685
H	5.150152	-0.571933	-0.301968
H	-1.938216	1.124826	0.032383
H	-3.865370	-1.589523	-0.815919
H	-8.420111	-0.995447	-1.303160
H	-7.793632	-0.838837	2.952056
H	-9.286906	-1.228976	1.009505

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	1.724313
F2	C18	1.348985
F3	C18	1.337015
F4	C23	1.360904
F5	C27	1.336363
F6	C28	1.334043
F7	C32	1.319075
F8	C32	1.329095
F9	C32	1.330023
O10	C16	1.382599
O10	C18	1.362102
O11	C23	1.390606
O11	C32	1.349978
O12	C25	1.216118
O13	C26	1.216410
N14	C17	1.395809
N14	H37	1.015897
N14	C25	1.348394
N15	C25	1.401175
N15	H38	1.012870
N15	C26	1.361724
C16	C20	1.384757
C16	C19	1.385621
C17	C22	1.395833
C17	C21	1.392627
C18	C23	1.537873
C19	C21	1.385748
C20	H33	1.080804
C20	C22	1.380014
C21	H34	1.077096
C22	H35	1.082602
C23	H36	1.092873
C24	C27	1.388693
C24	C28	1.389893
C24	C26	1.490460
C27	C29	1.378603
C28	C30	1.378012
C29	C31	1.386528
C29	H39	1.081244
C30	H40	1.081390
C30	C31	1.387135
C31	H41	1.081058

Solvation input


CPCM Dielectric	-0.03995127Eh
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	-2322.90252791	Eh
Nuclear Repulsion	3583.05401373	Eh
Electronic Energy	-5905.95654164	Eh
One Electron Energy	-10333.73705944	Eh
Two Electron Energy	4427.78051780	Eh
Potential Energy	-4638.54392182	Eh
Kinetic Energy	2315.64139391	Eh
Virial Ratio	2.00313569
Dispersion correction	-0.022036481	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.86432	36.16621	-3.69811
y	2.77023	-3.25673	-0.48650
z	-2.10871	2.49325	0.38454
μ [Debye]			9.53109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.90252791	Eh
Final Single Point Energy	-2322.92456439
CPCM Dielectric	-0.03995127	Eh
Nuclear Repulsion	3583.05401373	Eh
Dispersion correction	-0.022036481	Eh

Report data

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