lactofen_CONF58_water

Title:	lactofen_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363050
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_CONF58_water
Cl	-0.527906	2.321924	-2.339828
F	-5.723932	1.123101	0.854113
F	-5.389570	0.767731	-1.240796
F	-4.779174	-0.695922	0.209985
O	2.315590	-2.019333	1.042658
O	0.258037	2.948795	0.433324
O	-0.234981	-2.412475	0.820697
O	2.042134	-1.926432	-1.178273
O	0.012541	-4.527419	0.115819
O	5.944828	0.611275	-0.373100
O	4.828399	-1.206285	-0.291220
N	4.908113	0.003678	-0.254366
C	2.478901	0.074696	0.026846
C	1.898816	-3.389053	1.050176
C	1.364443	2.182190	0.279581
C	3.689987	0.748554	-0.056571
C	1.312543	0.795990	0.204448
C	2.581486	2.853015	0.209461
C	2.302407	-1.403325	-0.126751
C	-0.978863	2.370790	0.315006
C	3.743577	2.133664	0.041624
C	-3.505108	1.271276	0.082855
C	2.049593	-3.904481	2.467734
C	-1.485065	2.044518	-0.937697
C	-1.735802	2.144445	1.450289
C	0.454998	-3.509085	0.586340
C	-2.748455	1.492449	-1.058906
C	-3.001512	1.596252	1.336673
C	-4.851273	0.622971	-0.027086
C	-1.583650	-2.299339	0.323119
C	-1.598434	-1.936241	-1.143485
H	2.522246	-3.975540	0.371808
H	0.369896	0.269089	0.278880
H	2.613870	3.931777	0.278899
H	4.686237	2.658026	-0.017047
H	3.087463	-3.825398	2.788233
H	1.769694	-4.955731	2.503354
H	1.420472	-3.354802	3.166915
H	-1.332546	2.401233	2.420784
H	-3.120532	1.240395	-2.042619
H	-3.579881	1.424272	2.234164
H	-2.025548	-1.507004	0.924295
H	-2.135292	-3.219503	0.519038
H	-2.631080	-1.800200	-1.464212
H	-1.161643	-2.717307	-1.765328
H	-1.065720	-1.003295	-1.331031

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	1.720197
F2	C29	1.337227
F3	C29	1.335594
F4	C29	1.341969
O5	C14	1.431744
O5	C19	1.321801
O6	C15	1.354789
O6	C20	1.370405
O7	C30	1.441975
O7	C26	1.316643
O8	C19	1.202947
O9	C26	1.205887
O10	N12	1.207497
O11	N12	1.213146
N12	C16	1.441456
C13	C17	1.382823
C13	C16	1.388442
C13	C19	1.496425
C14	C23	1.515873
C14	C26	1.521237
C14	H32	1.092161
C15	C17	1.389204
C15	C18	1.391444
C16	C21	1.389620
C17	H33	1.082473
C18	H34	1.081479
C18	C21	1.376986
C20	C25	1.383133
C20	C24	1.389949
C21	H35	1.080280
C22	C27	1.387465
C22	C28	1.389704
C22	C29	1.498181
C23	H36	1.089104
C23	H38	1.089401
C23	H37	1.088457
C24	C27	1.384061
C25	C28	1.383996
C25	H39	1.081858
C27	H40	1.081510
C28	H41	1.081470
C30	H42	1.088339
C30	H43	1.090594
C30	C31	1.510955
C31	H46	1.090571
C31	H45	1.089743
C31	H44	1.089831

Solvation input


CPCM Dielectric	-0.04726353Eh
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	-2074.25528357	Eh
Nuclear Repulsion	3487.29976039	Eh
Electronic Energy	-5561.55504396	Eh
One Electron Energy	-9786.29575527	Eh
Two Electron Energy	4224.74071131	Eh
Potential Energy	-4141.78052480	Eh
Kinetic Energy	2067.52524123	Eh
Virial Ratio	2.00325512
Dispersion correction	-0.029636891	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.25119	-17.03713	-1.78594
y	-17.90742	20.43469	2.52726
z	11.87936	-9.56079	2.31857
μ [Debye]			9.82872

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25528357	Eh
Final Single Point Energy	-2074.28492046
CPCM Dielectric	-0.04726353	Eh
Nuclear Repulsion	3487.29976039	Eh
Dispersion correction	-0.029636891	Eh

Report data

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