lactofen_CONF45_water

Title:	lactofen_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363059
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_CONF45_water
Cl	-0.505966	2.597931	-2.231881
F	-5.383763	1.149902	-1.136652
F	-5.224001	0.260963	0.816198
F	-5.789110	2.322160	0.619503
O	2.182951	-1.924009	1.034564
O	0.349657	3.109518	0.545873
O	0.176740	-4.675954	0.090389
O	2.124616	-1.819414	-1.203372
O	-0.385183	-2.544660	0.495508
O	4.811370	-1.173173	-0.105436
O	5.935267	0.613761	-0.423392
N	4.901145	0.033164	-0.195129
C	2.468403	0.169756	0.055779
C	1.840068	-3.309874	1.004962
C	1.418798	2.302712	0.349899
C	3.699258	0.809748	-0.017214
C	1.320857	0.920147	0.243324
C	2.654479	2.938310	0.279839
C	2.277079	-1.303185	-0.128412
C	-0.922471	2.619786	0.428022
C	3.795004	2.190487	0.095774
C	-3.547462	1.787546	0.201863
C	1.939760	-3.829872	2.426400
C	-1.467316	2.365752	-0.823962
C	-1.687223	2.444853	1.568336
C	0.418271	-3.444410	0.484682
C	-2.782463	1.947077	-0.942735
C	-3.002515	2.035101	1.457041
C	-4.984643	1.376677	0.115951
C	-1.150755	-5.005726	-0.371909
C	-1.385549	-4.556969	-1.794540
H	2.529741	-3.855572	0.356641
H	0.362849	0.418309	0.304658
H	2.716724	4.014239	0.369333
H	4.752575	2.687919	0.044815
H	2.953404	-3.699858	2.802697
H	1.711006	-4.893578	2.448716
H	1.247152	-3.313491	3.090602
H	-1.252820	2.646266	2.538330
H	-3.188564	1.760315	-1.927196
H	-3.593013	1.914310	2.355549
H	-1.893479	-4.590108	0.309854
H	-1.197288	-6.089922	-0.297517
H	-0.631077	-4.962649	-2.468534
H	-1.396347	-3.472586	-1.894276
H	-2.356827	-4.929246	-2.121334

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	1.720563
F2	C29	1.334068
F3	C29	1.338826
F4	C29	1.339653
O5	C14	1.427959
O5	C19	1.321664
O6	C15	1.353663
O6	C20	1.368224
O7	C30	1.443853
O7	C26	1.315487
O8	C19	1.202196
O9	C26	1.206319
O10	N12	1.212994
O11	N12	1.207727
N12	C16	1.441967
C13	C17	1.383879
C13	C16	1.389216
C13	C19	1.496692
C14	C23	1.516846
C14	C26	1.519966
C14	H32	1.092591
C15	C17	1.390121
C15	C18	1.391331
C16	C21	1.388659
C17	H33	1.083228
C18	H34	1.081437
C18	C21	1.376196
C20	C25	1.384111
C20	C24	1.388832
C21	H35	1.080267
C22	C29	1.497225
C22	C27	1.385921
C22	C28	1.390584
C23	H36	1.089026
C23	H38	1.089734
C23	H37	1.088254
C24	C27	1.385282
C25	C28	1.382127
C25	H39	1.081740
C27	H40	1.081185
C28	H41	1.081940
C30	H43	1.087741
C30	H42	1.090494
C30	C31	1.510096
C31	H45	1.089013
C31	H44	1.089987
C31	H46	1.090305

Solvation input


CPCM Dielectric	-0.04338433Eh
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	-2074.25597227	Eh
Nuclear Repulsion	3356.43886420	Eh
Electronic Energy	-5430.69483648	Eh
One Electron Energy	-9527.04415005	Eh
Two Electron Energy	4096.34931357	Eh
Potential Energy	-4141.79374004	Eh
Kinetic Energy	2067.53776777	Eh
Virial Ratio	2.00324937
Dispersion correction	-0.023973613	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.97245	-18.36065	-1.38821
y	-32.49883	32.64248	0.14366
z	8.43685	-6.60569	1.83115
μ [Debye]			5.85214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25597227	Eh
Final Single Point Energy	-2074.27994589
CPCM Dielectric	-0.04338433	Eh
Nuclear Repulsion	3356.4388642	Eh
Dispersion correction	-0.023973613	Eh

Report data

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