lactofen_CONF86_gas

Title:	lactofen_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363344
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_CONF86_gas
Cl	-0.394441	2.486706	2.375812
F	-5.682395	2.056297	0.440471
F	-5.271179	0.589234	-1.075764
F	-4.897216	0.137780	0.997117
O	2.033061	-1.794816	0.589721
O	0.379079	3.222662	-0.370138
O	-0.282963	-4.293813	-0.380889
O	2.353285	-1.736288	-1.632162
O	-0.477425	-2.066742	-0.297685
O	4.863505	-1.084951	-0.074724
O	6.037371	0.698743	-0.221740
N	4.984793	0.112182	-0.183942
C	2.537136	0.265277	-0.369722
C	1.540105	-3.120103	0.507666
C	1.463678	2.410861	-0.327876
C	3.765680	0.898126	-0.261928
C	1.379423	1.027856	-0.397541
C	2.700619	3.041279	-0.232814
C	2.345821	-1.208551	-0.560708
C	-0.866862	2.682331	-0.265767
C	3.849693	2.282757	-0.199203
C	-3.427712	1.637356	-0.060639
C	1.501688	-3.680822	1.918954
C	-1.369185	2.303081	0.975666
C	-1.651086	2.542856	-1.396811
C	0.148700	-3.071998	-0.112022
C	-2.646612	1.781995	1.078079
C	-2.932502	2.026625	-1.297049
C	-4.823497	1.099817	0.073000
C	-1.592841	-4.420204	-0.950167
C	-1.863635	-5.889180	-1.164476
H	2.189343	-3.737328	-0.120004
H	0.424151	0.524522	-0.480086
H	2.751634	4.119890	-0.177985
H	4.813026	2.763655	-0.114912
H	2.501681	-3.670530	2.349682
H	1.150013	-4.710410	1.906117
H	0.844243	-3.096872	2.562548
H	-1.250845	2.841281	-2.356578
H	-3.014542	1.486711	2.051081
H	-3.527457	1.920217	-2.192837
H	-1.634912	-3.869090	-1.891879
H	-2.330500	-3.976891	-0.277673
H	-1.144120	-6.333705	-1.851103
H	-2.857035	-6.015036	-1.594422
H	-1.833310	-6.443672	-0.227019

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	1.715883
F2	C29	1.337010
F3	C29	1.334456
F4	C29	1.336017
O5	C14	1.416377
O5	C19	1.328538
O6	C15	1.355419
O6	C20	1.362065
O7	C26	1.323425
O7	C30	1.433817
O8	C19	1.194393
O9	C26	1.198767
O10	N12	1.208208
O11	N12	1.205572
N12	C16	1.452593
C13	C17	1.386579
C13	C16	1.386159
C13	C19	1.498415
C14	C26	1.523921
C14	C23	1.519084
C14	H32	1.093822
C15	C18	1.391577
C15	C17	1.387319
C16	C21	1.388595
C17	H33	1.082914
C18	H34	1.081208
C18	C21	1.377264
C20	C25	1.383373
C20	C24	1.391875
C21	H35	1.079990
C22	C29	1.501674
C22	C27	1.388422
C22	C28	1.387614
C23	H36	1.088861
C23	H38	1.089699
C23	H37	1.088068
C24	C27	1.383416
C25	H39	1.081852
C25	C28	1.385090
C27	H40	1.081341
C28	H41	1.080616
C30	H43	1.092207
C30	C31	1.509022
C30	H42	1.091933
C31	H44	1.089386
C31	H45	1.089742
C31	H46	1.089590

Total SCF energy

	Value	Units
Total Energy	-2074.24440020	Eh
Nuclear Repulsion	3373.36862328	Eh
Electronic Energy	-5447.61302348	Eh
One Electron Energy	-9560.15026801	Eh
Two Electron Energy	4112.53724453	Eh
Potential Energy	-4141.84583250	Eh
Kinetic Energy	2067.60143230	Eh
Virial Ratio	2.00321289
Dispersion correction	-0.023989661	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.92266	-14.28226	-1.35961
y	-33.18556	33.10318	-0.08238
z	-6.07319	6.24645	0.17326
μ [Debye]			3.49008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.2444002	Eh
Final Single Point Energy	-2074.26838986
Nuclear Repulsion	3373.36862328	Eh
Dispersion correction	-0.023989661	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License