lactofen_CONF241_water

Title:	lactofen_CONF241_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363094
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_CONF241_water
Cl	-1.138478	3.467599	-2.069057
F	-5.595663	1.320428	-0.372279
F	-4.716295	-0.637271	-0.271116
F	-5.212970	0.409946	1.538637
O	2.331509	-2.159627	0.437733
O	0.408267	2.881249	0.326437
O	-0.150919	-2.530862	-0.181320
O	2.430592	-1.726358	-1.759476
O	0.171444	-4.620519	-0.928587
O	5.019166	-1.252121	-0.231945
O	6.115235	0.462253	0.412198
N	5.085224	-0.088774	0.105308
C	2.657886	0.050917	-0.188400
C	1.968251	-3.518579	0.186759
C	1.519341	2.113498	0.248886
C	3.857664	0.666946	0.144883
C	1.484862	0.781555	-0.145469
C	2.723925	2.729993	0.571005
C	2.508978	-1.376293	-0.612530
C	-0.822080	2.283668	0.326528
C	3.893527	2.005605	0.514685
C	-3.355803	1.184310	0.322568
C	2.040468	-4.256940	1.509194
C	-1.673080	2.505882	-0.746842
C	-1.232222	1.498795	1.391220
C	0.564824	-3.614644	-0.389836
C	-2.947599	1.965760	-0.748499
C	-2.497789	0.941770	1.388008
C	-4.721737	0.572990	0.307054
C	-1.525923	-2.499928	-0.619760
C	-2.444120	-3.129174	0.398625
H	2.659163	-3.971006	-0.528062
H	0.552128	0.303727	-0.416297
H	2.740261	3.769782	0.867475
H	4.826496	2.486756	0.769439
H	1.813918	-5.309958	1.353546
H	1.335096	-3.854405	2.235800
H	3.046993	-4.189818	1.919587
H	-0.563041	1.328992	2.224529
H	-3.601080	2.158191	-1.588362
H	-2.802996	0.331786	2.226777
H	-1.615380	-2.976359	-1.596004
H	-1.747520	-1.440730	-0.739168
H	-2.397853	-2.605108	1.353249
H	-2.213503	-4.180864	0.564726
H	-3.469362	-3.073346	0.034605

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	1.720160
F2	C29	1.335629
F3	C29	1.341284
F4	C29	1.335923
O5	C14	1.428879
O5	C19	1.322180
O6	C15	1.352753
O6	C20	1.367793
O7	C30	1.443545
O7	C26	1.315428
O8	C19	1.201738
O9	C26	1.206973
O10	N12	1.213046
O11	N12	1.207781
N12	C16	1.442076
C13	C16	1.389258
C13	C17	1.382628
C13	C19	1.496325
C14	C23	1.516320
C14	C26	1.520295
C14	H32	1.092254
C15	C17	1.389524
C15	C18	1.390989
C16	C21	1.389262
C17	H33	1.082433
C18	C21	1.376909
C18	H34	1.081352
C20	C25	1.384851
C20	C24	1.387697
C21	H35	1.080202
C22	C29	1.496572
C22	C28	1.389308
C22	C27	1.387256
C23	H38	1.089046
C23	H37	1.089743
C23	H36	1.088301
C24	C27	1.384245
C25	H39	1.082146
C25	C28	1.382732
C27	H40	1.081405
C28	H41	1.081094
C30	H42	1.089973
C30	H43	1.088698
C30	C31	1.508690
C31	H44	1.089997
C31	H45	1.089415
C31	H46	1.089380

Solvation input


CPCM Dielectric	-0.04706113Eh
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	-2074.25476659	Eh
Nuclear Repulsion	3424.43460649	Eh
Electronic Energy	-5498.68937308	Eh
One Electron Energy	-9660.26637350	Eh
Two Electron Energy	4161.57700041	Eh
Potential Energy	-4141.80544309	Eh
Kinetic Energy	2067.55067650	Eh
Virial Ratio	2.00324253
Dispersion correction	-0.027144698	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.40533	-16.22272	-1.81739
y	-25.46669	27.34412	1.87743
z	10.73099	-8.36430	2.36669
μ [Debye]			8.96100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25476659	Eh
Final Single Point Energy	-2074.28191129
CPCM Dielectric	-0.04706113	Eh
Nuclear Repulsion	3424.43460649	Eh
Dispersion correction	-0.027144698	Eh

Report data

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