lactofen_CONF80_water

Title:	lactofen_CONF80_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363038
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_CONF80_water
Cl	-0.347589	2.855773	-2.127745
F	-5.279209	1.346317	-1.413536
F	-4.885421	-0.160649	0.068143
F	-5.747948	1.715077	0.653502
O	2.222668	-1.977402	0.799231
O	0.356638	3.119577	0.726969
O	0.081511	-4.639269	-0.133567
O	2.000224	-1.621491	-1.403183
O	-0.377614	-2.508495	0.390632
O	4.770421	-1.127580	-0.362565
O	5.963834	0.631548	-0.176942
N	4.897547	0.063834	-0.173139
C	2.461745	0.211133	0.038675
C	1.867101	-3.351067	0.642670
C	1.430020	2.321310	0.513881
C	3.703808	0.832834	0.077884
C	1.319991	0.958125	0.265270
C	2.676666	2.936897	0.567963
C	2.241752	-1.231757	-0.292066
C	-0.902612	2.631016	0.498622
C	3.813125	2.190826	0.350025
C	-3.472509	1.712229	0.056940
C	2.137361	-4.043971	1.964745
C	-1.371500	2.471355	-0.799791
C	-1.720558	2.335606	1.574938
C	0.392765	-3.429531	0.279747
C	-2.656452	2.007524	-1.025587
C	-3.009075	1.881017	1.356750
C	-4.847518	1.158855	-0.163923
C	-1.297588	-4.941655	-0.432716
C	-2.096726	-5.228304	0.815717
H	2.467511	-3.810098	-0.146772
H	0.355209	0.466705	0.246109
H	2.751638	3.996253	0.772136
H	4.778575	2.674054	0.387405
H	1.529605	-3.629610	2.768739
H	3.188855	-3.942594	2.229093
H	1.918365	-5.106261	1.878426
H	-1.346163	2.466692	2.581499
H	-2.998985	1.885055	-2.043835
H	-3.635754	1.654865	2.209347
H	-1.246070	-5.822829	-1.068563
H	-1.735851	-4.131538	-1.016201
H	-3.104713	-5.525044	0.524936
H	-2.182632	-4.357310	1.464005
H	-1.661075	-6.048153	1.386595

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	1.720358
F2	C29	1.335302
F3	C29	1.340292
F4	C29	1.337289
O5	C14	1.427549
O5	C19	1.321847
O6	C15	1.354543
O6	C20	1.369870
O7	C30	1.443205
O7	C26	1.315741
O8	C19	1.202002
O9	C26	1.205855
O10	N12	1.213058
O11	N12	1.208007
N12	C16	1.442008
C13	C16	1.389521
C13	C17	1.383092
C13	C19	1.496569
C14	C23	1.516918
C14	C26	1.520374
C14	H32	1.092895
C15	C18	1.391402
C15	C17	1.390031
C16	C21	1.389300
C17	H33	1.082897
C18	H34	1.081454
C18	C21	1.376829
C20	C25	1.383748
C20	C24	1.389685
C21	H35	1.080278
C22	C27	1.387448
C22	C28	1.390240
C22	C29	1.498550
C23	H37	1.088943
C23	H36	1.089710
C23	H38	1.088058
C24	C27	1.384639
C25	C28	1.383667
C25	H39	1.081906
C27	H40	1.081275
C28	H41	1.082032
C30	H42	1.087853
C30	H43	1.090330
C30	C31	1.509760
C31	H46	1.089883
C31	H45	1.089168
C31	H44	1.090250

Solvation input


CPCM Dielectric	-0.04365822Eh
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	-2074.25589858	Eh
Nuclear Repulsion	3361.27029062	Eh
Electronic Energy	-5435.52618920	Eh
One Electron Energy	-9536.74621863	Eh
Two Electron Energy	4101.22002943	Eh
Potential Energy	-4141.78082245	Eh
Kinetic Energy	2067.52492386	Eh
Virial Ratio	2.00325557
Dispersion correction	-0.024065985	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.56514	-16.00120	-1.43606
y	-34.38795	34.35176	-0.03619
z	15.03899	-12.99242	2.04657
μ [Debye]			6.35552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25589858	Eh
Final Single Point Energy	-2074.27996457
CPCM Dielectric	-0.04365822	Eh
Nuclear Repulsion	3361.27029062	Eh
Dispersion correction	-0.024065985	Eh

Report data

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