lactofen_CONF240_water

Title:	lactofen_CONF240_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363095
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_CONF240_water
Cl	-0.941133	3.688338	-1.782467
F	-5.456799	0.530368	0.965757
F	-5.387362	1.082164	-1.113348
F	-4.551393	-0.789377	-0.465642
O	2.419049	-2.199694	0.362397
O	0.371281	2.815499	0.666927
O	-0.115500	-2.562667	0.066161
O	2.149765	-1.678239	-1.801611
O	0.087208	-4.661118	-0.695498
O	6.072402	0.418667	0.207083
O	4.946474	-1.204646	-0.600429
N	5.028161	-0.095647	-0.115461
C	2.585500	0.041540	-0.208376
C	2.032771	-3.554474	0.126316
C	1.474423	2.063785	0.443272
C	3.804492	0.642320	0.077180
C	1.416871	0.762019	-0.040924
C	2.698711	2.663750	0.723455
C	2.405904	-1.371076	-0.668576
C	-0.864022	2.252101	0.490633
C	3.862685	1.953563	0.533236
C	-3.366332	1.154693	0.094639
C	2.310806	-4.329847	1.399546
C	-1.600692	2.591207	-0.634152
C	-1.381177	1.369409	1.424906
C	0.558077	-3.651867	-0.231050
C	-2.860292	2.050366	-0.833383
C	-2.631846	0.815814	1.226211
C	-4.693664	0.502205	-0.132042
C	-1.538076	-2.521659	-0.175412
C	-2.307881	-3.077314	0.997599
H	2.609889	-3.976994	-0.699603
H	0.470419	0.292455	-0.274467
H	2.734880	3.682028	1.085746
H	4.811006	2.426137	0.743770
H	2.050924	-5.376849	1.256408
H	1.735503	-3.942327	2.240100
H	3.370860	-4.280020	1.643880
H	-0.799629	1.111595	2.300423
H	-3.418802	2.327907	-1.716401
H	-3.018397	0.116843	1.956305
H	-1.776243	-3.045825	-1.101007
H	-1.753686	-1.465382	-0.321431
H	-3.375251	-2.971351	0.806229
H	-2.078816	-2.536974	1.916170
H	-2.104751	-4.136183	1.155693

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	1.719692
F2	C29	1.337285
F3	C29	1.334365
F4	C29	1.341534
O5	C14	1.428417
O5	C19	1.322757
O6	C15	1.353521
O6	C20	1.369113
O7	C30	1.443524
O7	C26	1.314685
O8	C19	1.201551
O9	C26	1.206655
O10	N12	1.207888
O11	N12	1.213155
N12	C16	1.441899
C13	C16	1.388676
C13	C17	1.383049
C13	C19	1.496504
C14	C23	1.516450
C14	C26	1.520499
C14	H32	1.092580
C15	C18	1.391884
C15	C17	1.390091
C16	C21	1.389508
C17	H33	1.082037
C18	C21	1.376730
C18	H34	1.081413
C20	C25	1.385446
C20	C24	1.386657
C21	H35	1.080261
C22	C29	1.496307
C22	C28	1.390958
C22	C27	1.385472
C23	H38	1.088989
C23	H37	1.089806
C23	H36	1.088228
C24	C27	1.385205
C25	H39	1.082218
C25	C28	1.382071
C27	H40	1.081057
C28	H41	1.082136
C30	H43	1.087902
C30	H42	1.090046
C30	C31	1.509075
C31	H45	1.090051
C31	H46	1.089706
C31	H44	1.089555

Solvation input


CPCM Dielectric	-0.04713070Eh
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	-2074.25463823	Eh
Nuclear Repulsion	3435.20765372	Eh
Electronic Energy	-5509.46229195	Eh
One Electron Energy	-9681.79628585	Eh
Two Electron Energy	4172.33399391	Eh
Potential Energy	-4141.80299761	Eh
Kinetic Energy	2067.54835939	Eh
Virial Ratio	2.00324359
Dispersion correction	-0.027599801	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.80742	-16.50888	-1.70146
y	-25.88991	27.68449	1.79458
z	14.08860	-11.48999	2.59862
μ [Debye]			9.11804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25463823	Eh
Final Single Point Energy	-2074.28223803
CPCM Dielectric	-0.0471307	Eh
Nuclear Repulsion	3435.20765372	Eh
Dispersion correction	-0.027599801	Eh

Report data

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