bifenox_CONF10_water

Title:	bifenox_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365139
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H9Cl2NO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
bifenox_CONF10_water
Cl	-1.757908	1.765779	2.057615
Cl	-5.382066	-1.655561	0.044826
O	-0.807359	1.914885	-0.706702
O	2.634578	-2.368942	-0.847127
O	2.165318	-2.145984	1.334081
O	5.325146	1.148002	-0.313268
O	4.706298	-0.792739	0.320608
N	4.468859	0.331297	-0.068795
C	2.081874	-0.242115	-0.089534
C	0.456290	1.465392	-0.533615
C	3.086801	0.707051	-0.241731
C	0.759862	0.143025	-0.228712
C	1.466897	2.410815	-0.684030
C	2.780759	2.029889	-0.537326
C	-1.860423	1.053300	-0.532772
C	2.326519	-1.685192	0.233580
C	-2.427561	0.906950	0.726104
C	-2.377689	0.360413	-1.612177
C	-3.521533	0.078364	0.912176
C	-3.467900	-0.476362	-1.441705
C	-4.025643	-0.609471	-0.179981
C	2.894790	-3.769215	-0.688587
H	-0.020702	-0.598318	-0.114239
H	1.219506	3.438666	-0.911951
H	3.560542	2.769498	-0.645610
H	-1.928428	0.477660	-2.589562
H	-3.964623	-0.029828	1.892471
H	-3.870583	-1.017727	-2.285998
H	2.016869	-4.293644	-0.313061
H	3.738769	-3.937568	-0.020713
H	3.138010	-4.138114	-1.680260

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	C17	1.720158
Cl2	C21	1.727636
O3	C10	1.352336
O3	C15	1.371687
O4	C22	1.433042
O4	C16	1.315425
O5	C16	1.203918
O6	N8	1.208305
O7	N8	1.213041
N8	C11	1.442630
C9	C11	1.390668
C9	C16	1.498908
C9	C12	1.383987
C10	C12	1.390603
C10	C13	1.392040
C11	C14	1.389582
C12	H23	1.082577
C13	H24	1.081493
C13	C14	1.375813
C14	H25	1.080189
C15	C17	1.388464
C15	C18	1.383030
C17	C19	1.384902
C18	H26	1.082065
C18	C20	1.384851
C19	H27	1.081209
C19	C21	1.385659
C20	H28	1.080768
C20	C21	1.385909
C22	H29	1.089399
C22	H31	1.085660
C22	H30	1.089357

Solvation input


CPCM Dielectric	-0.03431997Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1890.20380243	Eh
Nuclear Repulsion	2010.55752175	Eh
Electronic Energy	-3900.76132418	Eh
One Electron Energy	-6590.61938440	Eh
Two Electron Energy	2689.85806022	Eh
Potential Energy	-3775.33471853	Eh
Kinetic Energy	1885.13091610	Eh
Virial Ratio	2.00269100
Dispersion correction	-0.015528277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.19447	-15.24101	-2.04654
y	-6.94883	7.16265	0.21382
z	-9.16090	7.11586	-2.04504
μ [Debye]			7.37394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1890.20380243	Eh
Final Single Point Energy	-1890.21933071
CPCM Dielectric	-0.03431997	Eh
Nuclear Repulsion	2010.55752175	Eh
Dispersion correction	-0.015528277	Eh

Report data

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