lactofen_CONF81_octanol

Title:	lactofen_CONF81_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363158
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_CONF81_octanol
Cl	-0.814928	1.451405	2.552613
F	-5.085688	-0.313799	-0.292555
F	-5.824544	1.532664	0.515097
F	-5.550313	1.320633	-1.609981
O	2.583233	-2.034148	0.138122
O	0.202091	2.991736	0.261307
O	0.105215	-2.589178	0.565231
O	1.695814	-1.645218	-1.880567
O	0.224992	-4.608085	-0.405113
O	4.784569	-0.931986	-1.219469
O	5.878267	0.527962	-0.107446
N	4.851934	0.081970	-0.560163
C	2.402641	0.182935	-0.532019
C	2.251070	-3.419842	0.042576
C	1.298218	2.229083	0.053052
C	3.625598	0.805743	-0.319140
C	1.233670	0.903159	-0.357211
C	2.526231	2.845625	0.272633
C	2.223585	-1.261679	-0.872612
C	-1.043955	2.466457	0.068118
C	3.689609	2.133179	0.082146
C	-3.617533	1.522033	-0.278823
C	2.860807	-4.112529	1.245019
C	-1.663155	1.743749	1.084428
C	-1.706853	2.699698	-1.121137
C	0.740883	-3.607042	0.019433
C	-2.950307	1.270601	0.915014
C	-2.999646	2.232588	-1.296389
C	-5.019917	1.017760	-0.424041
C	-1.334128	-2.571956	0.554179
C	-1.870763	-2.073976	-0.767239
H	2.657513	-3.845649	-0.877802
H	0.282724	0.414715	-0.528785
H	2.564781	3.881454	0.582136
H	4.642357	2.620686	0.232350
H	3.940658	-3.968892	1.250587
H	2.668102	-5.182402	1.189685
H	2.451461	-3.734645	2.181688
H	-1.214505	3.257576	-1.906972
H	-3.422599	0.714477	1.715124
H	-3.503880	2.432586	-2.231099
H	-1.602515	-1.892012	1.361535
H	-1.725214	-3.559119	0.803202
H	-1.489576	-1.080012	-1.004626
H	-2.956771	-2.007453	-0.706365
H	-1.627083	-2.745004	-1.590645

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	1.720617
F2	C29	1.339651
F3	C29	1.339601
F4	C29	1.333981
O5	C14	1.428149
O5	C19	1.321983
O6	C20	1.365969
O6	C15	1.351482
O7	C30	1.439488
O7	C26	1.318338
O8	C19	1.200674
O9	C26	1.203524
O10	N12	1.211334
O11	N12	1.207154
N12	C16	1.444244
C13	C16	1.388824
C13	C17	1.384115
C13	C19	1.494983
C14	C23	1.515739
C14	H32	1.092521
C14	C26	1.521921
C15	C18	1.391530
C15	C17	1.389445
C16	C21	1.388241
C17	H33	1.082734
C18	C21	1.377430
C18	H34	1.081767
C20	C24	1.392337
C20	C25	1.381363
C21	H35	1.080719
C22	C27	1.390559
C22	C28	1.386403
C22	C29	1.497351
C23	H37	1.088497
C23	H36	1.089376
C23	H38	1.089821
C24	C27	1.381785
C25	C28	1.385720
C25	H39	1.082207
C27	H40	1.082825
C28	H41	1.080710
C30	H42	1.089119
C30	H43	1.090620
C30	C31	1.510664
C31	H44	1.090697
C31	H46	1.089796
C31	H45	1.089745

Solvation input


CPCM Dielectric	-0.03821875Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2074.26435601	Eh
Nuclear Repulsion	3459.45696891	Eh
Electronic Energy	-5533.72132492	Eh
One Electron Energy	-9730.86256917	Eh
Two Electron Energy	4197.14124424	Eh
Potential Energy	-4141.81909210	Eh
Kinetic Energy	2067.55473609	Eh
Virial Ratio	2.00324520
Dispersion correction	-0.028509083	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.52557	-19.82702	-1.30144
y	-18.50355	20.84826	2.34471
z	-1.62864	2.72229	1.09365
μ [Debye]			7.36135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26435601	Eh
Final Single Point Energy	-2074.2928651
CPCM Dielectric	-0.03821875	Eh
Nuclear Repulsion	3459.45696891	Eh
Dispersion correction	-0.028509083	Eh

Report data

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