lactofen_CONF75_water

Title:	lactofen_CONF75_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363043
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_CONF75_water
Cl	-0.749474	1.332750	2.508663
F	-5.373697	1.039578	-1.764372
F	-4.862412	-0.539189	-0.400479
F	-5.760085	1.266093	0.339185
O	2.410759	-1.992582	0.068133
O	0.232538	2.998758	0.288445
O	-0.113664	-2.312815	-0.056127
O	2.033087	-1.510203	-2.091046
O	-0.036086	-4.509049	-0.500807
O	4.869356	-0.951207	-0.974076
O	5.965295	0.671196	-0.124432
N	4.931461	0.149312	-0.467609
C	2.485504	0.242588	-0.541831
C	2.012450	-3.351796	-0.111727
C	1.345745	2.256914	0.081214
C	3.695691	0.866493	-0.269862
C	1.305926	0.946775	-0.379115
C	2.561101	2.878210	0.353895
C	2.327013	-1.181326	-0.973745
C	-1.000617	2.442841	0.067642
C	3.735169	2.183095	0.172249
C	-3.518949	1.386915	-0.353364
C	2.483929	-4.127279	1.102919
C	-1.597407	1.654525	1.046710
C	-1.663378	2.700993	-1.115737
C	0.501463	-3.456695	-0.255210
C	-2.857856	1.127686	0.841848
C	-2.928304	2.176086	-1.328260
C	-4.879598	0.791908	-0.551325
C	-1.554140	-2.251730	-0.114009
C	-2.156527	-2.504186	1.246066
H	2.466291	-3.769350	-1.014002
H	0.365432	0.460807	-0.604471
H	2.582397	3.901821	0.701913
H	4.677095	2.672657	0.372510
H	3.565554	-4.046829	1.198915
H	2.238169	-5.180188	0.984424
H	2.020065	-3.763172	2.019143
H	-1.191222	3.315426	-1.870254
H	-3.309635	0.514967	1.611205
H	-3.429676	2.390162	-2.260943
H	-1.931157	-2.949763	-0.861118
H	-1.768770	-1.241469	-0.457915
H	-3.237814	-2.381858	1.185397
H	-1.780118	-1.796320	1.984959
H	-1.955944	-3.516163	1.598108

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	1.720417
F2	C29	1.333026
F3	C29	1.339727
F4	C29	1.339073
O5	C14	1.427747
O5	C19	1.323125
O6	C15	1.353701
O6	C20	1.370572
O7	C30	1.442932
O7	C26	1.313955
O8	C19	1.201214
O9	C26	1.206949
O10	N12	1.213057
O11	N12	1.207868
N12	C16	1.442422
C13	C16	1.388444
C13	C17	1.383387
C13	C19	1.496396
C14	C23	1.516256
C14	C26	1.521405
C14	H32	1.092897
C15	C18	1.391925
C15	C17	1.389227
C16	C21	1.389410
C17	H33	1.082349
C18	C21	1.376450
C18	H34	1.081365
C20	C24	1.391465
C20	C25	1.380681
C21	H35	1.080278
C22	C29	1.498195
C22	C27	1.390243
C22	C28	1.386389
C23	H36	1.088853
C23	H38	1.089592
C23	H37	1.087684
C24	C27	1.381398
C25	C28	1.385904
C25	H39	1.081552
C27	H40	1.082330
C28	H41	1.080324
C30	H43	1.088561
C30	H42	1.089754
C30	C31	1.508777
C31	H45	1.090285
C31	H46	1.090075
C31	H44	1.089875

Solvation input


CPCM Dielectric	-0.04609438Eh
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	-2074.25496389	Eh
Nuclear Repulsion	3472.43728208	Eh
Electronic Energy	-5546.69224597	Eh
One Electron Energy	-9756.46277222	Eh
Two Electron Energy	4209.77052625	Eh
Potential Energy	-4141.79764624	Eh
Kinetic Energy	2067.54268235	Eh
Virial Ratio	2.00324650
Dispersion correction	-0.028516857	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.71238	-17.42459	-1.71220
y	-18.04342	20.55098	2.50756
z	2.90044	-1.77273	1.12771
μ [Debye]			8.23292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25496389	Eh
Final Single Point Energy	-2074.28348075
CPCM Dielectric	-0.04609438	Eh
Nuclear Repulsion	3472.43728208	Eh
Dispersion correction	-0.028516857	Eh

Report data

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