lactofen_CONF45_gas

Title:	lactofen_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363368
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_gas
Cl	-0.536858	2.570358	-2.252654
F	-5.384281	1.074558	-1.138740
F	-5.238152	0.201441	0.824981
F	-5.778659	2.267706	0.609236
O	2.223117	-1.935934	1.062592
O	0.336411	3.065148	0.527549
O	0.092730	-4.603102	0.152901
O	2.165241	-1.846200	-1.177787
O	-0.371326	-2.442210	0.531088
O	4.872246	-1.153991	-0.057750
O	5.960250	0.656521	-0.403225
N	4.945807	0.046015	-0.177335
C	2.500478	0.149957	0.064061
C	1.828222	-3.297311	1.022309
C	1.415290	2.271703	0.329440
C	3.718556	0.806234	-0.022399
C	1.341336	0.888689	0.246371
C	2.640461	2.924823	0.236539
C	2.319581	-1.326678	-0.113150
C	-0.922254	2.561157	0.411107
C	3.790917	2.190232	0.060409
C	-3.549029	1.706757	0.197990
C	1.951225	-3.849377	2.431529
C	-1.477066	2.316657	-0.839295
C	-1.678604	2.356073	1.553610
C	0.388779	-3.369325	0.529096
C	-2.791649	1.890872	-0.946638
C	-2.990425	1.935636	1.449839
C	-4.991957	1.306083	0.114703
C	-1.226516	-4.853932	-0.350137
C	-1.367043	-4.438674	-1.798599
H	2.471524	-3.861931	0.342032
H	0.393496	0.369278	0.320446
H	2.679478	4.003418	0.301477
H	4.746284	2.688756	-0.010967
H	2.981353	-3.770131	2.775387
H	1.669749	-4.900622	2.448719
H	1.311868	-3.307465	3.127652
H	-1.233654	2.546698	2.520893
H	-3.206101	1.717028	-1.929202
H	-3.571948	1.788247	2.349744
H	-1.967917	-4.354071	0.275289
H	-1.360183	-5.929327	-0.240973
H	-0.622476	-4.929766	-2.424301
H	-1.266688	-3.361958	-1.921144
H	-2.353497	-4.726533	-2.163252

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	1.716374
F2	C29	1.333657
F3	C29	1.336166
F4	C29	1.337229
O5	C14	1.418066
O5	C19	1.327730
O6	C15	1.353803
O6	C20	1.360810
O7	C30	1.434006
O7	C26	1.323395
O8	C19	1.194645
O9	C26	1.198877
O10	N12	1.208191
O11	N12	1.205337
N12	C16	1.451924
C13	C16	1.386322
C13	C17	1.386568
C13	C19	1.498192
C14	C23	1.518489
C14	C26	1.523299
C14	H32	1.093348
C15	C18	1.391489
C15	C17	1.387479
C16	C21	1.388360
C17	H33	1.083363
C18	H34	1.081252
C18	C21	1.376297
C20	C25	1.385438
C20	C24	1.389641
C21	H35	1.079975
C22	C29	1.499839
C22	C27	1.384809
C22	C28	1.389802
C23	H36	1.088890
C23	H38	1.089511
C23	H37	1.088412
C24	C27	1.385981
C25	C28	1.381452
C25	H39	1.081644
C27	H40	1.080474
C28	H41	1.081537
C30	H43	1.089155
C30	H42	1.091189
C30	C31	1.513350
C31	H45	1.088304
C31	H44	1.089520
C31	H46	1.090379

Total SCF energy

	Value	Units
Total Energy	-2074.24366940	Eh
Nuclear Repulsion	3364.22409683	Eh
Electronic Energy	-5438.46776623	Eh
One Electron Energy	-9541.86954991	Eh
Two Electron Energy	4103.40178368	Eh
Potential Energy	-4141.86817666	Eh
Kinetic Energy	2067.62450726	Eh
Virial Ratio	2.00320134
Dispersion correction	-0.024104858	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.91761	-17.97543	-1.05781
y	-31.85759	31.83348	-0.02412
z	8.29904	-7.22092	1.07812
μ [Debye]			3.83962

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.2436694	Eh
Final Single Point Energy	-2074.26777426
Nuclear Repulsion	3364.22409683	Eh
Dispersion correction	-0.024104858	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License