lactofen_CONF172_water

Title:	lactofen_CONF172_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363125
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_CONF172_water
Cl	-0.935778	1.555000	2.583574
F	-5.072086	-0.270624	-0.394350
F	-5.884938	1.565904	0.364268
F	-5.517046	1.340720	-1.744232
O	2.554707	-2.058600	0.077844
O	0.186826	3.003441	0.291549
O	0.133567	-2.900937	0.227067
O	1.786921	-1.592769	-1.976974
O	0.590411	-4.970923	-0.488647
O	4.775677	-0.913263	-1.198208
O	5.852332	0.514241	-0.030624
N	4.830519	0.083402	-0.509441
C	2.378818	0.183882	-0.506691
C	2.403105	-3.462742	-0.132953
C	1.276720	2.225113	0.097848
C	3.601481	0.798756	-0.263870
C	1.208872	0.903177	-0.330203
C	2.503906	2.831035	0.348186
C	2.231929	-1.247555	-0.915178
C	-1.067530	2.502747	0.067855
C	3.666411	2.116918	0.165693
C	-3.641979	1.589842	-0.340206
C	3.116067	-4.168922	1.003995
C	-1.734679	1.826895	1.084276
C	-1.686464	2.718811	-1.147898
C	0.937974	-3.861080	-0.165167
C	-3.024795	1.373922	0.886491
C	-2.979076	2.263810	-1.354861
C	-5.029980	1.061410	-0.534584
C	-1.287102	-3.148196	0.245481
C	-1.969322	-1.829942	0.498987
H	2.852917	-3.753050	-1.085949
H	0.257458	0.419658	-0.516215
H	2.543270	3.861949	0.672406
H	4.617999	2.597862	0.340007
H	4.167366	-3.885190	1.016688
H	3.064096	-5.245883	0.857857
H	2.673599	-3.928889	1.970434
H	-1.159308	3.247460	-1.930739
H	-3.531519	0.846384	1.684406
H	-3.445741	2.442449	-2.312835
H	-1.509606	-3.871104	1.032035
H	-1.597796	-3.572538	-0.709979
H	-1.656776	-1.390046	1.446167
H	-3.045354	-1.991301	0.544902
H	-1.770097	-1.118674	-0.302729

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	1.720484
F2	C29	1.340057
F3	C29	1.339180
F4	C29	1.333603
O5	C14	1.427947
O5	C19	1.322147
O6	C20	1.368993
O6	C15	1.353212
O7	C30	1.442143
O7	C26	1.312552
O8	C19	1.201922
O9	C26	1.207142
O10	N12	1.212744
O11	N12	1.207886
N12	C16	1.443112
C13	C16	1.389941
C13	C17	1.384669
C13	C19	1.495811
C14	C23	1.516462
C14	H32	1.093074
C14	C26	1.518657
C15	C18	1.391329
C15	C17	1.391167
C16	C21	1.387909
C17	H33	1.083319
C18	C21	1.376475
C18	H34	1.081412
C20	C24	1.391034
C20	C25	1.381238
C21	H35	1.080376
C22	C28	1.386794
C22	C27	1.390080
C22	C29	1.497855
C23	H37	1.088073
C23	H36	1.088988
C23	H38	1.089678
C24	C27	1.381558
C25	C28	1.385895
C25	H39	1.081759
C27	H40	1.082467
C28	H41	1.080464
C30	C31	1.505816
C30	H42	1.091225
C30	H43	1.090642
C31	H44	1.090112
C31	H45	1.089032
C31	H46	1.090111

Solvation input


CPCM Dielectric	-0.04571102Eh
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	-2074.25683447	Eh
Nuclear Repulsion	3429.91840542	Eh
Electronic Energy	-5504.17523989	Eh
One Electron Energy	-9671.78458392	Eh
Two Electron Energy	4167.60934403	Eh
Potential Energy	-4141.79689068	Eh
Kinetic Energy	2067.54005621	Eh
Virial Ratio	2.00324868
Dispersion correction	-0.027763884	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.33093	-20.82154	-1.49061
y	-19.14940	21.59238	2.44297
z	0.91978	0.22257	1.14235
μ [Debye]			7.83228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25683447	Eh
Final Single Point Energy	-2074.28459835
CPCM Dielectric	-0.04571102	Eh
Nuclear Repulsion	3429.91840542	Eh
Dispersion correction	-0.027763884	Eh

Report data

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