lactofen_CONF201_gas

Title:	lactofen_CONF201_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363432
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H15ClF3NO7
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
lactofen_CONF201_gas
Cl	-1.997805	0.777102	2.027018
F	-4.586338	5.340438	1.451356
F	-4.964770	5.626828	-0.649556
F	-6.124711	4.203784	0.469712
O	2.762440	-2.631576	0.459373
O	-1.334367	0.500180	-0.832896
O	2.711938	-5.968896	-0.730014
O	3.177826	-2.287473	-1.720283
O	1.116791	-4.391670	-0.727515
O	4.708899	-0.470814	0.162274
O	4.660237	1.658288	0.369305
N	4.136567	0.593093	0.159273
C	2.072619	-0.608548	-0.453831
C	3.227513	-3.965785	0.360347
C	-0.007401	0.584675	-0.569700
C	2.708358	0.579472	-0.110671
C	0.709006	-0.600489	-0.679782
C	0.633210	1.771541	-0.233902
C	2.773413	-1.917116	-0.659609
C	-2.150013	1.550136	-0.546894
C	1.995062	1.761823	-0.005146
C	-3.903815	3.627628	0.000875
C	3.367936	-4.499941	1.775676
C	-2.567114	1.785439	0.760904
C	-2.608224	2.360004	-1.570841
C	2.214302	-4.775567	-0.438283
C	-3.443902	2.820070	1.033000
C	-3.488763	3.395004	-1.301910
C	-4.896527	4.708357	0.315840
C	1.875607	-6.892612	-1.436590
C	0.904135	-7.601413	-0.517567
H	4.195245	-3.998941	-0.148715
H	0.196070	-1.518403	-0.938442
H	0.087815	2.701581	-0.150423
H	2.501607	2.678809	0.257203
H	4.070254	-3.884870	2.336314
H	3.749137	-5.518843	1.759414
H	2.412172	-4.494193	2.299204
H	-2.278789	2.166537	-2.582960
H	-3.757737	2.984840	2.054852
H	-3.837825	4.014713	-2.115306
H	2.570305	-7.601576	-1.884877
H	1.349086	-6.378084	-2.241728
H	0.361982	-8.361445	-1.080923
H	0.170990	-6.914938	-0.097768
H	1.423806	-8.102668	0.298907

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	C24	1.715780
F2	C29	1.336091
F3	C29	1.334255
F4	C29	1.336677
O5	C19	1.327665
O5	C14	1.416408
O6	C20	1.359957
O6	C15	1.355452
O7	C26	1.325437
O7	C30	1.432463
O8	C19	1.194045
O9	C26	1.198150
O10	N12	1.208086
O11	N12	1.205398
N12	C16	1.453560
C13	C16	1.390437
C13	C19	1.498602
C13	C17	1.382230
C14	H32	1.093960
C14	C23	1.519275
C14	C26	1.523205
C15	C17	1.389234
C15	C18	1.389890
C16	C21	1.384876
C17	H33	1.082855
C18	H34	1.081387
C18	C21	1.380965
C20	C24	1.392723
C20	C25	1.383586
C21	H35	1.079944
C22	C27	1.388867
C22	C29	1.500885
C22	C28	1.386950
C23	H36	1.088980
C23	H37	1.087998
C23	H38	1.089770
C24	C27	1.383205
C25	H39	1.081823
C25	C28	1.385243
C27	H40	1.081584
C28	H41	1.080508
C30	H43	1.090968
C30	H42	1.089126
C30	C31	1.513526
C31	H45	1.088568
C31	H44	1.090389
C31	H46	1.089929

Total SCF energy

	Value	Units
Total Energy	-2074.24305915	Eh
Nuclear Repulsion	3218.22546802	Eh
Electronic Energy	-5292.46852717	Eh
One Electron Energy	-9249.60818515	Eh
Two Electron Energy	3957.13965798	Eh
Potential Energy	-4141.85296036	Eh
Kinetic Energy	2067.60990121	Eh
Virial Ratio	2.00320813
Dispersion correction	-0.023287191	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.31493	-31.38003	-1.06510
y	-54.76120	53.90132	-0.85988
z	-5.95903	6.00419	0.04516
μ [Debye]			3.48131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24305915	Eh
Final Single Point Energy	-2074.26634634
Nuclear Repulsion	3218.22546802	Eh
Dispersion correction	-0.023287191	Eh

Report data

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