lactofen_CONF213_water

Title:	lactofen_CONF213_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363111
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_CONF213_water
Cl	-1.164719	3.803786	-2.195921
F	-5.463862	2.120807	1.601204
F	-5.639483	1.763250	-0.511853
F	-5.051417	0.168863	0.808553
O	2.132987	-2.115817	0.670177
O	0.477032	3.036291	0.057272
O	-0.030261	-4.749996	-0.305590
O	2.320954	-1.840850	-1.548909
O	-0.365609	-2.544856	-0.135326
O	4.857445	-1.384592	0.016110
O	6.034817	0.336715	0.466822
N	4.979085	-0.195224	0.219980
C	2.559829	0.035457	-0.108857
C	1.758229	-3.483358	0.511622
C	1.531949	2.190910	0.094415
C	3.790768	0.621040	0.163593
C	1.424269	0.825822	-0.146537
C	2.768584	2.773508	0.352161
C	2.363587	-1.414384	-0.426401
C	-0.804426	2.581251	0.172954
C	3.898074	1.987516	0.385785
C	-3.464431	1.852032	0.398888
C	1.867851	-4.147597	1.870799
C	-1.708276	2.920257	-0.823702
C	-1.230233	1.865263	1.282188
C	0.334626	-3.520247	-0.019607
C	-3.043796	2.568094	-0.709966
C	-2.557117	1.496091	1.392179
C	-4.905213	1.477537	0.565877
C	-1.376627	-4.967671	-0.779617
C	-1.566438	-6.449991	-0.961762
H	2.423786	-3.982627	-0.197657
H	0.467231	0.371346	-0.369352
H	2.840370	3.838315	0.527042
H	4.855109	2.443618	0.592878
H	1.191357	-3.698687	2.597468
H	2.888267	-4.063687	2.241128
H	1.632681	-5.206298	1.787839
H	-0.527085	1.606518	2.063437
H	-3.731055	2.853238	-1.494165
H	-2.875044	0.940500	2.264648
H	-1.514934	-4.433602	-1.721013
H	-2.084282	-4.569283	-0.051111
H	-0.871809	-6.861138	-1.694113
H	-2.577901	-6.632270	-1.324117
H	-1.446661	-6.990196	-0.022552

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	1.720193
F2	C29	1.340816
F3	C29	1.335023
F4	C29	1.338990
O5	C14	1.426798
O5	C19	1.321994
O6	C15	1.352368
O6	C20	1.364763
O7	C26	1.314234
O7	C30	1.443879
O8	C19	1.201547
O9	C26	1.206278
O10	N12	1.212830
O11	N12	1.207667
N12	C16	1.442763
C13	C17	1.384050
C13	C16	1.390089
C13	C19	1.497125
C14	C26	1.519938
C14	C23	1.516770
C14	H32	1.093303
C15	C18	1.391086
C15	C17	1.390366
C16	C21	1.388575
C17	H33	1.082643
C18	H34	1.081458
C18	C21	1.376467
C20	C25	1.387210
C20	C24	1.387513
C21	H35	1.080200
C22	C29	1.497994
C22	C28	1.391596
C22	C27	1.385365
C23	H37	1.088776
C23	H36	1.089593
C23	H38	1.087674
C24	C27	1.385846
C25	C28	1.381668
C25	H39	1.082458
C27	H40	1.081018
C28	H41	1.082110
C30	H42	1.091139
C30	C31	1.505483
C30	H43	1.090967
C31	H45	1.089763
C31	H44	1.089903
C31	H46	1.090084

Solvation input


CPCM Dielectric	-0.04417815Eh
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	-2074.25639937	Eh
Nuclear Repulsion	3296.98154430	Eh
Electronic Energy	-5371.23794368	Eh
One Electron Energy	-9407.63677956	Eh
Two Electron Energy	4036.39883589	Eh
Potential Energy	-4141.78462273	Eh
Kinetic Energy	2067.52822336	Eh
Virial Ratio	2.00325421
Dispersion correction	-0.022976818	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.66046	-18.95136	-1.29089
y	-41.62294	41.28003	-0.34291
z	6.21733	-4.61690	1.60043
μ [Debye]			5.29852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25639937	Eh
Final Single Point Energy	-2074.27937619
CPCM Dielectric	-0.04417815	Eh
Nuclear Repulsion	3296.9815443	Eh
Dispersion correction	-0.022976818	Eh

Report data

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