lactofen_CONF182_water

Title:	lactofen_CONF182_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363124
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_CONF182_water
Cl	-1.950137	1.226432	-2.322832
F	-4.079170	5.952744	0.251017
F	-5.410637	4.956208	-1.111393
F	-5.760633	4.850059	1.007173
O	2.971491	-2.558316	1.076649
O	-1.489296	0.307069	0.435941
O	2.908189	-5.974852	0.203566
O	2.701184	-2.630242	-1.145701
O	1.228961	-4.602408	0.773681
O	4.615563	-0.512591	-0.198989
O	4.560520	1.620698	-0.227387
N	4.019449	0.543201	-0.154003
C	1.934185	-0.732095	0.060931
C	3.505330	-3.883497	1.068450
C	-0.149764	0.434657	0.287328
C	2.586239	0.497035	-0.002486
C	0.562439	-0.758494	0.208414
C	0.503706	1.659778	0.226660
C	2.611781	-2.057251	-0.092181
C	-2.282373	1.419038	0.342811
C	1.875972	1.684386	0.081198
C	-3.948966	3.614087	0.157883
C	3.977418	-4.191270	2.475877
C	-2.598002	1.949691	-0.902339
C	-2.800145	1.985600	1.493164
C	2.404343	-4.844913	0.651269
C	-3.431274	3.049838	-0.999899
C	-3.636900	3.083800	1.403147
C	-4.804957	4.839938	0.072729
C	2.004455	-7.029848	-0.189011
C	1.449207	-6.811710	-1.576265
H	4.343985	-3.946676	0.371131
H	0.033479	-1.702469	0.257195
H	-0.032580	2.596229	0.297309
H	2.381569	2.637834	0.034798
H	4.748525	-3.483088	2.776034
H	4.411311	-5.189026	2.509148
H	3.157981	-4.147086	3.192783
H	-2.549682	1.563496	2.457183
H	-3.664291	3.449063	-1.977553
H	-4.031566	3.517491	2.311893
H	1.210188	-7.132876	0.551101
H	2.613368	-7.930488	-0.155068
H	0.851865	-7.680884	-1.853259
H	2.246366	-6.708562	-2.312349
H	0.804938	-5.935267	-1.633823

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	1.720649
F2	C29	1.340481
F3	C29	1.335107
F4	C29	1.336639
O5	C19	1.321598
O5	C14	1.428690
O6	C15	1.353776
O6	C20	1.368985
O7	C30	1.443561
O7	C26	1.315698
O8	C19	1.202587
O9	C26	1.206365
O10	N12	1.213290
O11	N12	1.207950
N12	C16	1.441936
C13	C16	1.392823
C13	C19	1.496201
C13	C17	1.379904
C14	H32	1.092514
C14	C23	1.516061
C14	C26	1.520044
C15	C17	1.391787
C15	C18	1.389829
C16	C21	1.386104
C17	H33	1.083175
C18	H34	1.081450
C18	C21	1.380173
C20	C24	1.389825
C20	C25	1.382893
C21	H35	1.080206
C22	C27	1.388107
C22	C29	1.497559
C22	C28	1.388982
C23	H36	1.089138
C23	H37	1.088525
C23	H38	1.089671
C24	C27	1.383540
C25	C28	1.383584
C25	H39	1.081775
C27	H40	1.081427
C28	H41	1.081512
C30	C31	1.510085
C30	H43	1.087695
C30	H42	1.090523
C31	H45	1.089918
C31	H46	1.089288
C31	H44	1.090416

Solvation input


CPCM Dielectric	-0.04457114Eh
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	-2074.25602968	Eh
Nuclear Repulsion	3219.36477764	Eh
Electronic Energy	-5293.62080732	Eh
One Electron Energy	-9252.43752819	Eh
Two Electron Energy	3958.81672086	Eh
Potential Energy	-4141.79266572	Eh
Kinetic Energy	2067.53663604	Eh
Virial Ratio	2.00324995
Dispersion correction	-0.023326013	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.72459	-33.93672	-1.21213
y	-54.22950	53.59828	-0.63121
z	9.46189	-7.74887	1.71302
μ [Debye]			5.57004

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25602968	Eh
Final Single Point Energy	-2074.2793557
CPCM Dielectric	-0.04457114	Eh
Nuclear Repulsion	3219.36477764	Eh
Dispersion correction	-0.023326013	Eh

Report data

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