lactofen_CONF79_water

Title:	lactofen_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363040
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_CONF79_water
Cl	-0.471710	1.619281	2.424423
F	-5.760533	1.468057	-0.844388
F	-4.899546	-0.489777	-0.641943
F	-5.432539	0.631059	1.111205
O	2.375712	-1.971886	0.351693
O	0.228760	3.040190	-0.072828
O	-0.181742	-2.428448	0.262440
O	1.981118	-1.719425	-1.838733
O	0.088778	-4.453205	-0.665417
O	5.946829	0.639554	-0.103868
O	4.847221	-1.055039	-0.794648
N	4.913457	0.092071	-0.406028
C	2.470037	0.189127	-0.507253
C	1.990048	-3.347898	0.278421
C	1.341108	2.274471	-0.167525
C	3.682592	0.836284	-0.308965
C	1.295157	0.914936	-0.448211
C	2.557368	2.921399	0.023607
C	2.296353	-1.272262	-0.767531
C	-1.004042	2.443310	-0.086093
C	3.728545	2.200576	-0.051154
C	-3.541089	1.348477	-0.093624
C	2.222787	-3.957482	1.646268
C	-1.472866	1.763935	1.032673
C	-1.798506	2.559654	-1.211750
C	0.526738	-3.472030	-0.117518
C	-2.742020	1.213603	1.032878
C	-3.070679	2.015813	-1.216697
C	-4.909744	0.742486	-0.112734
C	-1.575841	-2.354909	-0.098898
C	-1.752036	-1.838268	-1.506642
H	2.590303	-3.868728	-0.470480
H	0.352216	0.409341	-0.613778
H	2.582393	3.982987	0.228258
H	4.672180	2.707597	0.088427
H	1.947862	-5.010735	1.627560
H	1.633403	-3.460041	2.415784
H	3.277165	-3.893284	1.911425
H	-1.422551	3.085904	-2.078755
H	-3.090932	0.692308	1.913859
H	-3.680438	2.120786	-2.103229
H	-2.007280	-1.664969	0.624087
H	-2.049794	-3.326988	0.038599
H	-1.322800	-0.842997	-1.625189
H	-2.816362	-1.769574	-1.727240
H	-1.306623	-2.501549	-2.247575

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	1.720525
F2	C29	1.336268
F3	C29	1.341133
F4	C29	1.335574
O5	C14	1.430914
O5	C19	1.322284
O6	C15	1.353740
O6	C20	1.369760
O7	C30	1.442042
O7	C26	1.317336
O8	C19	1.202831
O9	C26	1.206112
O10	N12	1.207848
O11	N12	1.212961
N12	C16	1.441632
C13	C16	1.388676
C13	C17	1.382255
C13	C19	1.494513
C14	C23	1.515508
C14	C26	1.521004
C14	H32	1.091981
C15	C17	1.388968
C15	C18	1.390804
C16	C21	1.389198
C17	H33	1.082671
C18	C21	1.377255
C18	H34	1.081424
C20	C24	1.390318
C20	C25	1.382683
C21	H35	1.080278
C22	C29	1.496932
C22	C27	1.387699
C22	C28	1.388494
C23	H38	1.089102
C23	H37	1.089484
C23	H36	1.088704
C24	C27	1.383336
C25	C28	1.383550
C25	H39	1.081656
C27	H40	1.081488
C28	H41	1.081094
C30	H42	1.088515
C30	H43	1.090172
C30	C31	1.509869
C31	H44	1.090349
C31	H45	1.089115
C31	H46	1.089640

Solvation input


CPCM Dielectric	-0.04688293Eh
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	-2074.25509174	Eh
Nuclear Repulsion	3489.05804805	Eh
Electronic Energy	-5563.31313979	Eh
One Electron Energy	-9789.86082490	Eh
Two Electron Energy	4226.54768512	Eh
Potential Energy	-4141.80794322	Eh
Kinetic Energy	2067.55285149	Eh
Virial Ratio	2.00324163
Dispersion correction	-0.029260237	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.34257	-17.13232	-1.78975
y	-16.53409	19.10616	2.57207
z	-4.69482	5.71251	1.01769
μ [Debye]			8.37423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25509174	Eh
Final Single Point Energy	-2074.28435197
CPCM Dielectric	-0.04688293	Eh
Nuclear Repulsion	3489.05804805	Eh
Dispersion correction	-0.029260237	Eh

Report data

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