lactofen_CONF274_water

Title:	lactofen_CONF274_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363079
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_CONF274_water
Cl	-1.791108	1.145359	-2.342227
F	-4.493788	5.407934	-0.549633
F	-6.118242	4.003495	-0.567054
F	-5.413133	4.804817	1.297524
O	3.279381	-2.575329	0.883469
O	-1.381148	0.068308	0.363076
O	1.648818	-4.569396	0.564164
O	2.915293	-2.577932	-1.327029
O	3.256643	-5.965506	-0.139799
O	4.623396	1.696583	0.118635
O	4.761615	-0.398032	-0.263286
N	4.124577	0.605740	-0.022368
C	2.096422	-0.775779	-0.009305
C	3.890876	-3.866114	0.802813
C	-0.045162	0.268868	0.274028
C	2.692992	0.478503	0.096008
C	0.723133	-0.875411	0.077205
C	0.553354	1.517925	0.385038
C	2.840831	-2.051535	-0.248183
C	-2.233233	1.138929	0.314358
C	1.927029	1.616578	0.294056
C	-4.035749	3.232495	0.203619
C	4.409776	-4.213934	2.183815
C	-2.536962	1.732887	-0.906904
C	-2.830804	1.592338	1.473595
C	2.897747	-4.915525	0.333616
C	-3.438207	2.777918	-0.966830
C	-3.739584	2.637827	1.420665
C	-5.015390	4.362253	0.103820
C	0.588850	-5.432649	0.106231
C	0.322128	-5.250050	-1.368672
H	4.718307	-3.843034	0.089733
H	0.236165	-1.839628	-0.005174
H	-0.028727	2.415197	0.545220
H	2.390167	2.588904	0.376463
H	4.907907	-5.181267	2.151879
H	3.605426	-4.263403	2.917010
H	5.139836	-3.474260	2.508831
H	-2.590365	1.122820	2.417923
H	-3.665826	3.227062	-1.924860
H	-4.197058	2.975578	2.339281
H	-0.274979	-5.131569	0.694856
H	0.819182	-6.469549	0.351612
H	0.092487	-4.210896	-1.604792
H	-0.542882	-5.852684	-1.646123
H	1.160681	-5.571436	-1.985137

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	1.720941
F2	C29	1.338850
F3	C29	1.339799
F4	C29	1.333788
O5	C19	1.321863
O5	C14	1.430579
O6	C15	1.353888
O6	C20	1.369179
O7	C30	1.441680
O7	C26	1.316352
O8	C19	1.202725
O9	C26	1.206395
O10	N12	1.207742
O11	N12	1.213020
N12	C16	1.442095
C13	C16	1.392914
C13	C19	1.496249
C13	C17	1.379613
C14	C23	1.515718
C14	C26	1.519116
C14	H32	1.092546
C15	C18	1.389492
C15	C17	1.392261
C16	C21	1.386051
C17	H33	1.083346
C18	H34	1.081468
C18	C21	1.380215
C20	C25	1.380761
C20	C24	1.391588
C21	H35	1.080141
C22	C29	1.498669
C22	C28	1.386559
C22	C27	1.390557
C23	H38	1.088917
C23	H36	1.088525
C23	H37	1.089496
C24	C27	1.381276
C25	C28	1.386265
C25	H39	1.081672
C27	H40	1.082295
C28	H41	1.080377
C30	H43	1.090150
C30	C31	1.509908
C30	H42	1.087809
C31	H44	1.090105
C31	H45	1.090133
C31	H46	1.089261

Solvation input


CPCM Dielectric	-0.04701430Eh
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	-2074.25532106	Eh
Nuclear Repulsion	3263.79055610	Eh
Electronic Energy	-5338.04587716	Eh
One Electron Energy	-9340.00497433	Eh
Two Electron Energy	4001.95909717	Eh
Potential Energy	-4141.79079395	Eh
Kinetic Energy	2067.53547289	Eh
Virial Ratio	2.00325017
Dispersion correction	-0.024557948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.68382	-31.55072	-2.86690
y	-46.00362	46.70047	0.69685
z	10.07631	-7.75092	2.32538
μ [Debye]			9.54855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25532106	Eh
Final Single Point Energy	-2074.27987901
CPCM Dielectric	-0.0470143	Eh
Nuclear Repulsion	3263.7905561	Eh
Dispersion correction	-0.024557948	Eh

Report data

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