lactofen_CONF222_water

Title:	lactofen_CONF222_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363105
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_CONF222_water
Cl	-0.954160	3.050947	2.776412
F	-5.227074	0.506336	0.547029
F	-5.686236	2.586120	0.278511
F	-5.321819	1.339303	-1.434217
O	2.098653	-2.053291	0.578439
O	0.494080	3.021064	0.266811
O	0.070553	-4.760246	-0.460764
O	2.196930	-1.918293	-1.656879
O	-0.445485	-2.607861	-0.129790
O	4.841492	-1.346265	-0.531038
O	5.970077	0.406935	-0.989708
N	4.942142	-0.147049	-0.680601
C	2.521695	0.040665	-0.347290
C	1.727487	-3.430302	0.512604
C	1.531822	2.193224	0.008858
C	3.762334	0.655163	-0.467316
C	1.400310	0.812895	-0.099157
C	2.775886	2.802790	-0.117023
C	2.290572	-1.421634	-0.566090
C	-0.797662	2.600689	0.128184
C	3.892318	2.032271	-0.352108
C	-3.468634	1.925847	-0.100133
C	1.751179	-3.972130	1.929406
C	-1.616427	2.611718	1.251522
C	-1.312112	2.237272	-1.103833
C	0.329919	-3.530481	-0.075439
C	-2.954991	2.286126	1.139772
C	-2.649314	1.895247	-1.219357
C	-4.924495	1.587118	-0.185048
C	-1.249397	-5.050676	-0.968896
C	-1.297342	-6.516317	-1.310117
H	2.434970	-3.982374	-0.110686
H	0.436409	0.330082	0.002639
H	2.865188	3.876495	-0.023655
H	4.858017	2.509192	-0.436109
H	2.748482	-3.865829	2.353645
H	1.503275	-5.031676	1.925093
H	1.037806	-3.453040	2.569002
H	-0.672525	2.231698	-1.977080
H	-3.581822	2.311655	2.021957
H	-3.032095	1.617565	-2.190990
H	-1.436998	-4.435333	-1.850093
H	-1.991297	-4.798586	-0.209625
H	-0.559462	-6.778878	-2.068004
H	-2.283004	-6.751944	-1.710421
H	-1.136183	-7.141128	-0.431800

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	1.719537
F2	C29	1.339993
F3	C29	1.339082
F4	C29	1.334055
O5	C14	1.427676
O5	C19	1.321276
O6	C15	1.352319
O6	C20	1.365478
O7	C26	1.314560
O7	C30	1.443889
O8	C19	1.202190
O9	C26	1.206413
O10	N12	1.212691
O11	N12	1.207930
N12	C16	1.442561
C13	C17	1.383985
C13	C16	1.389676
C13	C19	1.496533
C14	C26	1.519548
C14	C23	1.517059
C14	H32	1.092614
C15	C17	1.390781
C15	C18	1.391083
C16	C21	1.388018
C17	H33	1.082855
C18	C21	1.376730
C18	H34	1.081450
C20	C24	1.390103
C20	C25	1.383689
C21	H35	1.080317
C22	C29	1.497157
C22	C28	1.387402
C22	C27	1.389602
C23	H36	1.088987
C23	H38	1.089697
C23	H37	1.088169
C24	C27	1.382119
C25	C28	1.385076
C25	H39	1.082434
C27	H40	1.082506
C28	H41	1.080601
C30	H43	1.091081
C30	H42	1.091031
C30	C31	1.505601
C31	H44	1.089861
C31	H45	1.089630
C31	H46	1.089863

Solvation input


CPCM Dielectric	-0.04397777Eh
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	-2074.25678158	Eh
Nuclear Repulsion	3300.16400487	Eh
Electronic Energy	-5374.42078645	Eh
One Electron Energy	-9414.05512657	Eh
Two Electron Energy	4039.63434012	Eh
Potential Energy	-4141.79042259	Eh
Kinetic Energy	2067.53364101	Eh
Virial Ratio	2.00325177
Dispersion correction	-0.022968302	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.85940	-19.06010	-1.20070
y	-39.76184	39.69099	-0.07085
z	-5.32469	5.86027	0.53558
μ [Debye]			3.34664

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25678158	Eh
Final Single Point Energy	-2074.27974988
CPCM Dielectric	-0.04397777	Eh
Nuclear Repulsion	3300.16400487	Eh
Dispersion correction	-0.022968302	Eh

Report data

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