1Br_2c_Atensor

Title:	1Br_2c_Atensor_gtensor
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/479180
Program:	AMS 2024.102
Author:	Sasikumar, Anagha
Formula:	C26H28Br2Cu2F4O8
Calculation type:	Single point (Phase gas)
Method(s):	DFT ( PBE0 0.5 == Not Default == )
Core Treatment :	Frozen Orbital(s)
Hyperfine or Zeeman Interaction :	== Not Default ==
Symmetry :	NOSYM

ATOM INFO

Atomic coordinates [Å]

70
1Br_2c_Atensor_gtensor
Cu	0.000000	0.000000	0.000000
O	-0.477946	-1.398419	-1.222794
C	-0.825470	-1.236592	-2.436147
C	-1.092918	-2.480941	-3.218581
H	-0.184657	-3.087487	-3.246417
H	-1.417013	-2.265885	-4.235194
H	-1.856908	-3.069444	-2.706631
C	-0.964384	0.000000	-3.065785
H	-1.265243	0.000964	-4.103406
O	-0.477946	1.398419	-1.222794
C	-0.825470	1.236592	-2.436147
C	-1.092918	2.480941	-3.218581
H	-0.182617	3.083032	-3.261965
H	-1.430059	2.260657	-4.229900
H	-1.847460	3.078166	-2.703051
O	0.477946	-1.398419	1.222794
C	0.825470	-1.236592	2.436147
C	1.092918	-2.480941	3.218581
H	0.184657	-3.087487	3.246417
H	1.417013	-2.265885	4.235195
H	1.856908	-3.069444	2.706632
C	0.964384	0.000000	3.065785
H	1.265243	0.000964	4.103406
O	0.477946	1.398419	1.222794
C	0.825470	1.236592	2.436147
C	1.092918	2.480941	3.218581
H	0.182617	3.083032	3.261965
H	1.430059	2.260657	4.229900
H	1.847460	3.078166	2.703051
Cu	0.000000	15.515582	0.000000
O	-0.477946	14.117162	-1.222794
C	-0.825470	14.278990	-2.436147
C	-1.092918	13.034641	-3.218581
H	-0.182617	12.432550	-3.261965
H	-1.430059	13.254924	-4.229900
H	-1.847460	12.437416	-2.703050
C	-0.964384	15.515582	-3.065785
H	-1.265244	15.514618	-4.103406
O	-0.477946	16.914001	-1.222794
C	-0.825470	16.752173	-2.436147
C	-1.092918	17.996523	-3.218581
H	-0.184658	18.603071	-3.246415
H	-1.417011	17.781466	-4.235195
H	-1.856910	18.585024	-2.706634
O	0.477946	14.117162	1.222794
C	0.825470	14.278990	2.436147
C	1.092918	13.034641	3.218581
H	0.182617	12.432550	3.261965
H	1.430059	13.254924	4.229900
H	1.847460	12.437415	2.703050
C	0.964384	15.515582	3.065785
H	1.265243	15.514618	4.103406
O	0.477946	16.914001	1.222794
C	0.825470	16.752173	2.436147
C	1.092918	17.996523	3.218581
H	0.184658	18.603071	3.246415
H	1.417011	17.781466	4.235195
H	1.856910	18.585025	2.706634
Br	0.000000	11.024441	0.000000
F	-0.755698	9.085149	-2.230989
C	-0.374801	8.443580	-1.123649
C	0.000000	9.144884	0.000000
F	0.755698	9.085149	2.230989
C	0.374801	8.443580	1.123649
Br	0.000000	4.491141	0.000000
F	0.755698	6.430433	2.230989
C	0.374801	7.072002	1.123649
C	0.000000	6.370698	0.000000
F	-0.755698	6.430433	-2.230989
C	-0.374801	7.072002	-1.123649

MOLECULAR INFO

Charge:	0
Multiplicity:	1

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-360.996614	eV
Kinetic Energy	585.253915	eV
Coulomb (Steric+OrbInt) Energy	-203.901862	eV
XC Energy	-626.492474	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-621.038518	eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)


Sum-of-Fragments:	0.00000023024923
Orthogonalized Fragments:	0.00306054520927
SCF:	0.00368173584299

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X	Y	Z	Total
-0.00000028	-0.00000005	0.00000158	0.000002

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-18.72918869	-0.00002052	12.21287594	3.32586779	0.00003983	15.40332090

Timing

Factor
Cpu	29598.11926700
System	478.83746900
Elapsed	30110.89622188

Input file

Report data

This HTML file

GENERAL INFO

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

Quadrupole moment

Timing

Input file