lactofen_CONF319_water

Title:	lactofen_CONF319_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363073
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_CONF319_water
Cl	-1.291481	2.500847	2.837991
F	-5.195277	-0.037900	-0.533270
F	-5.868890	1.771801	0.410429
F	-5.495204	1.737897	-1.705932
O	2.766669	-2.272636	0.206825
O	0.297561	2.768927	0.431285
O	0.458612	-3.393439	0.694903
O	1.634364	-1.959760	-1.699698
O	0.969026	-5.249797	-0.456437
O	4.714204	-1.168534	-1.452522
O	5.913147	0.300012	-0.468634
N	4.844632	-0.150712	-0.806630
C	2.413200	-0.074967	-0.472380
C	2.706503	-3.691181	0.038254
C	1.363784	1.995490	0.124427
C	3.647379	0.566206	-0.437061
C	1.264804	0.643626	-0.191649
C	2.602299	2.626343	0.171179
C	2.245595	-1.532185	-0.755911
C	-0.976965	2.354790	0.169895
C	3.745238	1.909888	-0.108281
C	-3.621467	1.686178	-0.285111
C	3.489904	-4.314481	1.175970
C	-1.857071	2.227367	1.236559
C	-1.417376	2.133651	-1.124612
C	1.274103	-4.193936	0.042203
C	-3.183622	1.901595	1.013513
C	-2.738455	1.792974	-1.352784
C	-5.046182	1.294240	-0.527821
C	-0.947393	-3.709546	0.733121
C	-1.648203	-3.266009	-0.528782
H	3.156455	-3.968662	-0.918265
H	0.308244	0.136396	-0.197006
H	2.665910	3.677681	0.416439
H	4.702521	2.410754	-0.095975
H	3.487664	-5.398078	1.070435
H	3.063925	-4.060700	2.146284
H	4.525737	-3.979127	1.145075
H	-0.731349	2.240051	-1.954993
H	-3.854930	1.814982	1.857147
H	-3.064762	1.627085	-2.370019
H	-1.323329	-3.163948	1.596090
H	-1.086958	-4.774342	0.921683
H	-1.307054	-3.813757	-1.406612
H	-1.509867	-2.198972	-0.706221
H	-2.717386	-3.449230	-0.419644

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	1.720252
F2	C29	1.340469
F3	C29	1.336124
F4	C29	1.336562
O5	C19	1.321608
O5	C14	1.429792
O6	C20	1.365376
O6	C15	1.352479
O7	C26	1.315993
O7	C30	1.441608
O8	C19	1.202979
O9	C26	1.206879
O10	N12	1.212497
O11	N12	1.207939
N12	C16	1.443595
C13	C16	1.391240
C13	C17	1.383474
C13	C19	1.493976
C14	C26	1.518074
C14	H32	1.092877
C14	C23	1.515460
C15	C18	1.390712
C15	C17	1.391847
C16	C21	1.386778
C17	H33	1.082736
C18	C21	1.377576
C18	H34	1.081439
C20	C25	1.385140
C20	C24	1.388739
C21	H35	1.080467
C22	C28	1.389619
C22	C27	1.387277
C22	C29	1.497443
C23	H36	1.088726
C23	H38	1.089205
C23	H37	1.089666
C24	C27	1.384057
C25	H39	1.082352
C25	C28	1.383247
C27	H40	1.081607
C28	H41	1.081093
C30	H43	1.090332
C30	H42	1.087989
C30	C31	1.510053
C31	H45	1.090500
C31	H44	1.089493
C31	H46	1.090245

Solvation input


CPCM Dielectric	-0.04570579Eh
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	-2074.25519874	Eh
Nuclear Repulsion	3352.23618630	Eh
Electronic Energy	-5426.49138504	Eh
One Electron Energy	-9516.64339962	Eh
Two Electron Energy	4090.15201458	Eh
Potential Energy	-4141.78702056	Eh
Kinetic Energy	2067.53182182	Eh
Virial Ratio	2.00325189
Dispersion correction	-0.024837955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.80212	-23.81639	-1.01428
y	-27.30649	29.42453	2.11803
z	-1.11622	2.40120	1.28498
μ [Debye]			6.80423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25519874	Eh
Final Single Point Energy	-2074.28003669
CPCM Dielectric	-0.04570579	Eh
Nuclear Repulsion	3352.2361863	Eh
Dispersion correction	-0.024837955	Eh

Report data

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