lactofen_CONF72_water

Title:	lactofen_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363045
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_CONF72_water
Cl	-0.750393	1.399982	2.423817
F	-5.750819	1.222531	0.289523
F	-5.395403	1.012854	-1.821564
F	-4.852081	-0.572883	-0.476342
O	2.421105	-1.988511	0.166771
O	0.228998	2.999647	0.146651
O	-0.106402	-2.294622	0.046763
O	2.076085	-1.596094	-2.016153
O	-0.041544	-4.500699	-0.344488
O	5.973755	0.673231	-0.059811
O	4.898973	-0.981530	-0.873733
N	4.947806	0.134953	-0.402174
C	2.503763	0.219337	-0.532946
C	2.012183	-3.350696	0.039985
C	1.347250	2.253101	-0.010808
C	3.707151	0.856205	-0.259270
C	1.319424	0.926404	-0.422409
C	2.555677	2.888155	0.260257
C	2.354878	-1.221084	-0.909486
C	-1.001064	2.430237	-0.053903
C	3.734991	2.189806	0.129488
C	-3.520899	1.361854	-0.437979
C	2.461209	-4.076956	1.293005
C	-1.597593	1.674433	0.951619
C	-1.664200	2.647261	-1.245667
C	0.501948	-3.447315	-0.117538
C	-2.859086	1.142243	0.764942
C	-2.928929	2.114871	-1.440512
C	-4.880799	0.759823	-0.617534
C	-1.545267	-2.223598	-0.030673
C	-2.169508	-2.454393	1.323428
H	2.473057	-3.811373	-0.837304
H	0.384375	0.431051	-0.650578
H	2.567814	3.924753	0.567911
H	4.671489	2.690155	0.328671
H	1.995603	-3.664304	2.187655
H	3.543446	-4.009067	1.394647
H	2.199717	-5.130605	1.220684
H	-1.192083	3.235725	-2.021011
H	-3.310384	0.555228	1.554962
H	-3.429855	2.296756	-2.380420
H	-1.917644	-2.927057	-0.775066
H	-1.746544	-1.215627	-0.388575
H	-3.248047	-2.317866	1.245966
H	-1.794017	-1.743708	2.059991
H	-1.987802	-3.464946	1.689165

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	1.720592
F2	C29	1.339323
F3	C29	1.333615
F4	C29	1.340472
O5	C14	1.427879
O5	C19	1.323503
O6	C15	1.353740
O6	C20	1.370220
O7	C30	1.442697
O7	C26	1.313692
O8	C19	1.201278
O9	C26	1.206859
O10	N12	1.208109
O11	N12	1.212966
N12	C16	1.442169
C13	C16	1.388756
C13	C17	1.383771
C13	C19	1.496249
C14	C23	1.516291
C14	C26	1.521499
C14	H32	1.092824
C15	C18	1.391785
C15	C17	1.389358
C16	C21	1.389388
C17	H33	1.082475
C18	C21	1.376798
C18	H34	1.081357
C20	C24	1.392179
C20	C25	1.380996
C21	H35	1.080302
C22	C29	1.498002
C22	C27	1.390412
C22	C28	1.386555
C23	H37	1.089118
C23	H36	1.089711
C23	H38	1.088019
C24	C27	1.381825
C25	C28	1.385981
C25	H39	1.081824
C27	H40	1.082769
C28	H41	1.080480
C30	H43	1.088399
C30	H42	1.089789
C30	C31	1.508818
C31	H45	1.090226
C31	H46	1.089953
C31	H44	1.089902

Solvation input


CPCM Dielectric	-0.04613677Eh
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	-2074.25490917	Eh
Nuclear Repulsion	3474.51998372	Eh
Electronic Energy	-5548.77489288	Eh
One Electron Energy	-9760.61118505	Eh
Two Electron Energy	4211.83629217	Eh
Potential Energy	-4141.78431242	Eh
Kinetic Energy	2067.52940326	Eh
Virial Ratio	2.00325292
Dispersion correction	-0.028625833	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.58042	-17.31879	-1.73837
y	-17.77175	20.31925	2.54750
z	3.77214	-2.75021	1.02193
μ [Debye]			8.25832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25490917	Eh
Final Single Point Energy	-2074.283535
CPCM Dielectric	-0.04613677	Eh
Nuclear Repulsion	3474.51998372	Eh
Dispersion correction	-0.028625833	Eh

Report data

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