lactofen_CONF9_water

Title:	lactofen_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363029
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_CONF9_water
Cl	-0.361237	1.966158	2.373855
F	-5.433027	1.008401	0.558734
F	-5.107019	0.543017	-1.516855
F	-4.327255	-0.752033	0.012038
O	2.103142	-1.791642	0.445722
O	0.388295	3.260339	-0.169459
O	-0.695409	-3.932798	0.100650
O	2.016740	-1.638411	-1.792925
O	-0.528253	-1.704775	0.242801
O	4.783553	-1.124747	-0.492435
O	5.995858	0.591405	-0.114311
N	4.925184	0.064624	-0.300046
C	2.499472	0.295782	-0.492842
C	1.453441	-3.062502	0.443270
C	1.475647	2.451415	-0.243794
C	3.740062	0.884605	-0.292909
C	1.368261	1.088608	-0.489785
C	2.721712	3.041265	-0.059254
C	2.229426	-1.160599	-0.711450
C	-0.843952	2.656636	-0.186845
C	3.853451	2.255317	-0.091676
C	-3.257357	1.315302	-0.279360
C	1.726883	-3.719761	1.782311
C	-1.309953	1.982674	0.939104
C	-1.604825	2.693499	-1.338125
C	-0.033950	-2.805426	0.239176
C	-2.510744	1.302172	0.893527
C	-2.820094	2.027905	-1.385180
C	-4.533867	0.532552	-0.312710
C	-2.131908	-3.881997	-0.044547
C	-2.552093	-3.543158	-1.454294
H	1.832719	-3.694009	-0.363795
H	0.407607	0.626306	-0.668692
H	2.802138	4.105555	0.115130
H	4.820173	2.715539	0.052438
H	1.277466	-4.709946	1.810231
H	1.325528	-3.133691	2.608652
H	2.799970	-3.839188	1.923663
H	-1.236815	3.225051	-2.205397
H	-2.848273	0.762315	1.768939
H	-3.394346	2.058006	-2.299770
H	-2.551661	-3.182372	0.678999
H	-2.461977	-4.882627	0.225886
H	-3.637587	-3.619687	-1.522656
H	-2.126043	-4.241824	-2.174042
H	-2.271604	-2.531183	-1.742602

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	1.720129
F2	C29	1.339528
F3	C29	1.333633
F4	C29	1.341010
O5	C14	1.427306
O5	C19	1.324088
O6	C15	1.357283
O6	C20	1.372295
O7	C26	1.314414
O7	C30	1.444712
O8	C19	1.201303
O9	C26	1.206558
O10	N12	1.213127
O11	N12	1.207617
N12	C16	1.441157
C13	C17	1.381384
C13	C16	1.387714
C13	C19	1.497251
C14	C26	1.523179
C14	C23	1.516506
C14	H32	1.092706
C15	C17	1.388987
C15	C18	1.390919
C16	C21	1.390037
C17	H33	1.081012
C18	C21	1.378259
C18	H34	1.081476
C20	C24	1.392531
C20	C25	1.380483
C21	H35	1.080335
C22	C28	1.386304
C22	C27	1.390420
C22	C29	1.497761
C23	H38	1.088926
C23	H37	1.089680
C23	H36	1.087760
C24	C27	1.380963
C25	C28	1.386401
C25	H39	1.081730
C27	H40	1.082459
C28	H41	1.080345
C30	H43	1.087814
C30	H42	1.090498
C30	C31	1.509554
C31	H46	1.088985
C31	H45	1.089812
C31	H44	1.090334

Solvation input


CPCM Dielectric	-0.04148200Eh
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	-2074.25330383	Eh
Nuclear Repulsion	3478.84082459	Eh
Electronic Energy	-5553.09412842	Eh
One Electron Energy	-9772.02532350	Eh
Two Electron Energy	4218.93119507	Eh
Potential Energy	-4141.79221578	Eh
Kinetic Energy	2067.53891194	Eh
Virial Ratio	2.00324753
Dispersion correction	-0.026722464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.83948	-11.83133	-1.99185
y	-22.90904	23.37780	0.46876
z	-3.90301	4.29842	0.39541
μ [Debye]			5.29740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25330383	Eh
Final Single Point Energy	-2074.2800263
CPCM Dielectric	-0.041482	Eh
Nuclear Repulsion	3478.84082459	Eh
Dispersion correction	-0.026722464	Eh

Report data

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