lactofen_CONF215_water

Title:	lactofen_CONF215_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363109
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_CONF215_water
Cl	-1.216284	3.758350	-2.061306
F	-5.600277	1.516694	-0.395185
F	-4.963375	-0.033719	0.954013
F	-5.445671	1.915944	1.711697
O	2.149954	-2.118492	0.592994
O	0.468011	3.002919	0.169831
O	0.046863	-4.701202	-0.613340
O	2.403635	-1.799399	-1.612597
O	-0.338402	-2.521532	-0.286273
O	4.904749	-1.353549	-0.010143
O	6.075827	0.382683	0.398168
N	5.019840	-0.161775	0.182539
C	2.596909	0.046930	-0.122507
C	1.768467	-3.478152	0.391390
C	1.539191	2.177373	0.163088
C	3.821419	0.640643	0.158236
C	1.449880	0.820351	-0.123757
C	2.769368	2.769684	0.429096
C	2.414966	-1.394605	-0.481552
C	-0.800580	2.511200	0.285753
C	3.910765	2.000341	0.425220
C	-3.433995	1.695389	0.519429
C	1.785694	-4.160044	1.746384
C	-1.721746	2.839829	-0.697794
C	-1.194802	1.762136	1.384398
C	0.375130	-3.492088	-0.215764
C	-3.044461	2.444523	-0.579342
C	-2.508707	1.350361	1.498935
C	-4.861443	1.274598	0.689587
C	-1.278441	-4.906833	-1.147549
C	-1.422624	-6.371801	-1.463583
H	2.468795	-3.976784	-0.283267
H	0.497652	0.359135	-0.352930
H	2.826589	3.828239	0.641973
H	4.862737	2.462833	0.641143
H	1.539564	-5.214134	1.634991
H	1.070626	-3.708663	2.433804
H	2.781954	-4.096551	2.181763
H	-0.476822	1.510367	2.153929
H	-3.746375	2.722859	-1.352548
H	-2.801680	0.769054	2.363458
H	-1.402040	-4.296001	-2.042793
H	-2.017706	-4.589954	-0.410623
H	-0.687868	-6.701438	-2.197752
H	-2.412643	-6.545422	-1.883485
H	-1.326813	-6.988048	-0.570215

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	1.719982
F2	C29	1.334622
F3	C29	1.338658
F4	C29	1.340655
O5	C14	1.426482
O5	C19	1.322457
O6	C15	1.352405
O6	C20	1.365485
O7	C26	1.314451
O7	C30	1.443639
O8	C19	1.201353
O9	C26	1.206681
O10	N12	1.212723
O11	N12	1.207493
N12	C16	1.442456
C13	C17	1.383422
C13	C16	1.389509
C13	C19	1.496676
C14	C26	1.519940
C14	C23	1.516998
C14	H32	1.092820
C15	C17	1.389880
C15	C18	1.391017
C16	C21	1.388539
C17	H33	1.082580
C18	C21	1.376478
C18	H34	1.081263
C20	C25	1.386913
C20	C24	1.387050
C21	H35	1.080172
C22	C29	1.497874
C22	C28	1.390911
C22	C27	1.385726
C23	H38	1.089091
C23	H37	1.089777
C23	H36	1.088161
C24	C27	1.385595
C25	C28	1.381674
C25	H39	1.082156
C27	H40	1.080741
C28	H41	1.082197
C30	H42	1.090804
C30	C31	1.505589
C30	H43	1.090864
C31	H45	1.089312
C31	H44	1.089739
C31	H46	1.089517

Solvation input


CPCM Dielectric	-0.04408772Eh
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	-2074.25648992	Eh
Nuclear Repulsion	3305.13594047	Eh
Electronic Energy	-5379.39243039	Eh
One Electron Energy	-9423.93945649	Eh
Two Electron Energy	4044.54702610	Eh
Potential Energy	-4141.79810211	Eh
Kinetic Energy	2067.54161218	Eh
Virial Ratio	2.00324776
Dispersion correction	-0.023081548	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.79430	-19.11508	-1.32079
y	-40.60699	40.23773	-0.36927
z	3.67638	-2.11397	1.56240
μ [Debye]			5.28422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25648992	Eh
Final Single Point Energy	-2074.27957147
CPCM Dielectric	-0.04408772	Eh
Nuclear Repulsion	3305.13594047	Eh
Dispersion correction	-0.023081548	Eh

Report data

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