lactofen_CONF147_water

Title:	lactofen_CONF147_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363132
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_CONF147_water
Cl	-0.591156	1.273387	-2.563301
F	-5.513644	1.324989	1.372387
F	-5.642108	1.128348	-0.766352
F	-4.818947	-0.467301	0.413139
O	2.353367	-1.942780	-0.221160
O	0.264703	3.074653	-0.380414
O	-0.189425	-2.340324	0.119110
O	1.982194	-1.478650	1.943356
O	0.094241	-4.379813	1.005768
O	5.952572	0.610655	-0.112504
O	4.842070	-0.966003	0.802712
N	4.917443	0.123801	0.274959
C	2.479143	0.279007	0.414737
C	1.953575	-3.308488	-0.062985
C	1.369236	2.314350	-0.190408
C	3.696469	0.873076	0.109516
C	1.312752	1.009520	0.283800
C	2.591015	2.907527	-0.494118
C	2.292346	-1.144675	0.831603
C	-0.974461	2.517596	-0.202598
C	3.754666	2.187902	-0.335095
C	-3.505662	1.462054	0.143494
C	2.934331	-4.143985	0.732709
C	-1.509397	1.660997	-1.160966
C	-1.707119	2.844203	0.921405
C	0.519399	-3.402886	0.440691
C	-2.770993	1.125804	-0.987945
C	-2.980045	2.323558	1.093905
C	-4.871392	0.867272	0.297289
C	-1.587782	-2.285238	0.468037
C	-2.442110	-2.891646	-0.617750
H	1.932882	-3.682513	-1.090465
H	0.368548	0.545439	0.538319
H	2.626192	3.927912	-0.850391
H	4.701909	2.656062	-0.560089
H	3.942570	-3.986079	0.351858
H	2.701927	-5.198868	0.597643
H	2.923810	-3.925953	1.797710
H	-1.284141	3.512683	1.659159
H	-3.168522	0.451071	-1.735859
H	-3.538421	2.598001	1.977135
H	-1.798158	-1.223204	0.583316
H	-1.754556	-2.767899	1.430822
H	-2.294977	-2.381871	-1.569920
H	-3.491948	-2.793262	-0.343844
H	-2.234955	-3.952692	-0.754224

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	1.720451
F2	C29	1.333352
F3	C29	1.339215
F4	C29	1.340618
O5	C14	1.431786
O5	C19	1.322500
O6	C15	1.354310
O6	C20	1.370204
O7	C30	1.442285
O7	C26	1.317150
O8	C19	1.201552
O9	C26	1.206009
O10	N12	1.207744
O11	N12	1.213209
N12	C16	1.442069
C13	C16	1.388510
C13	C17	1.382484
C13	C19	1.495173
C14	C26	1.522978
C14	H32	1.093635
C14	C23	1.514287
C15	C18	1.391705
C15	C17	1.389477
C16	C21	1.389184
C17	H33	1.082438
C18	H34	1.081366
C18	C21	1.377400
C20	C24	1.392260
C20	C25	1.380885
C21	H35	1.080308
C22	C29	1.497544
C22	C28	1.386270
C22	C27	1.390308
C23	H37	1.088592
C23	H38	1.087141
C23	H36	1.089279
C24	C27	1.381301
C25	C28	1.386062
C25	H39	1.081692
C27	H40	1.082899
C28	H41	1.080369
C30	H43	1.089830
C30	H42	1.088790
C30	C31	1.508821
C31	H44	1.090021
C31	H46	1.089659
C31	H45	1.089433

Solvation input


CPCM Dielectric	-0.04623192Eh
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	-2074.25221157	Eh
Nuclear Repulsion	3473.83284933	Eh
Electronic Energy	-5548.08506090	Eh
One Electron Energy	-9759.69304027	Eh
Two Electron Energy	4211.60797937	Eh
Potential Energy	-4141.79346923	Eh
Kinetic Energy	2067.54125766	Eh
Virial Ratio	2.00324586
Dispersion correction	-0.028360427	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.60092	-17.37760	-1.77668
y	-19.13635	21.60970	2.47335
z	4.33815	-5.54273	-1.20458
μ [Debye]			8.32418

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25221157	Eh
Final Single Point Energy	-2074.280572
CPCM Dielectric	-0.04623192	Eh
Nuclear Repulsion	3473.83284933	Eh
Dispersion correction	-0.028360427	Eh

Report data

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