lactofen_CONF28_gas

Title:	lactofen_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363397
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_CONF28_gas
Cl	-0.424743	2.530261	-2.372279
F	-5.000604	0.079824	1.171023
F	-5.510788	1.356869	-0.484783
F	-4.477134	-0.493312	-0.836824
O	1.971439	-1.828419	0.980430
O	0.415125	3.152160	0.385124
O	-0.706901	-3.937703	0.009878
O	2.432548	-1.737465	-1.216355
O	-0.530251	-1.709633	0.083024
O	4.963312	-1.083737	0.244023
O	6.078343	0.684576	-0.224107
N	5.052855	0.100234	0.021505
C	2.601266	0.232678	0.098654
C	1.314409	-3.074584	0.834567
C	1.518414	2.368229	0.278996
C	3.827547	0.877131	0.076024
C	1.444842	0.985115	0.216626
C	2.750838	3.011733	0.246826
C	2.379950	-1.229960	-0.137393
C	-0.803887	2.548798	0.292973
C	3.904100	2.261469	0.149939
C	-3.248937	1.256549	0.125978
C	1.236011	-3.715715	2.209702
C	-1.321567	2.192899	-0.949917
C	-1.523461	2.277233	1.441693
C	-0.073636	-2.805007	0.261385
C	-2.540598	1.547456	-1.032465
C	-2.749004	1.635515	1.361957
C	-4.563941	0.547340	-0.000343
C	-2.043126	-3.855555	-0.508313
C	-3.064704	-3.560785	0.568890
H	1.862007	-3.728534	0.149632
H	0.494367	0.469848	0.238283
H	2.799434	4.090656	0.299342
H	4.866723	2.751167	0.133478
H	0.760864	-4.692218	2.145793
H	0.670187	-3.098640	2.907245
H	2.238969	-3.853514	2.610667
H	-1.110828	2.559141	2.401189
H	-2.916186	1.261496	-2.005511
H	-3.291162	1.419935	2.271308
H	-2.220130	-4.834587	-0.950880
H	-2.087225	-3.109630	-1.303240
H	-4.064906	-3.615112	0.138683
H	-2.940564	-2.563349	0.985824
H	-3.010335	-4.290214	1.376789

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	1.714999
F2	C29	1.334670
F3	C29	1.336615
F4	C29	1.337981
O5	C14	1.416295
O5	C19	1.332127
O6	C15	1.357593
O6	C20	1.363278
O7	C26	1.321847
O7	C30	1.435537
O8	C19	1.193519
O9	C26	1.200064
O10	N12	1.208023
O11	N12	1.205573
N12	C16	1.451868
C13	C17	1.384700
C13	C16	1.385495
C13	C19	1.498002
C14	C26	1.525739
C14	C23	1.519273
C14	H32	1.093915
C15	C18	1.390684
C15	C17	1.386473
C16	C21	1.388422
C17	H33	1.081375
C18	H34	1.081293
C18	C21	1.379238
C20	C25	1.382422
C20	C24	1.392635
C21	H35	1.080147
C22	C29	1.499390
C22	C28	1.386071
C22	C27	1.388654
C23	H38	1.088892
C23	H37	1.089727
C23	H36	1.087845
C24	C27	1.381828
C25	H39	1.081837
C25	C28	1.385682
C27	H40	1.081507
C28	H41	1.080430
C30	H43	1.090989
C30	H42	1.088898
C30	C31	1.513564
C31	H45	1.088174
C31	H46	1.089827
C31	H44	1.090153

Total SCF energy

	Value	Units
Total Energy	-2074.24236895	Eh
Nuclear Repulsion	3460.58707032	Eh
Electronic Energy	-5534.82943927	Eh
One Electron Energy	-9734.52259379	Eh
Two Electron Energy	4199.69315452	Eh
Potential Energy	-4141.85946150	Eh
Kinetic Energy	2067.61709255	Eh
Virial Ratio	2.00320431
Dispersion correction	-0.026495142	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.56140	-9.24326	-1.68186
y	-24.85932	24.87229	0.01296
z	14.11936	-12.90795	1.21141
μ [Debye]			5.26854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24236895	Eh
Final Single Point Energy	-2074.26886409
Nuclear Repulsion	3460.58707032	Eh
Dispersion correction	-0.026495142	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License