lactofen_CONF146_gas

Title:	lactofen_CONF146_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363458
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_CONF146_gas
Cl	-1.232232	3.890244	-2.039950
F	-5.314248	0.965460	1.664975
F	-5.750264	2.160543	-0.072949
F	-5.153785	0.108883	-0.300322
O	2.321461	-2.173936	0.628937
O	0.428041	2.903939	0.105796
O	0.113086	-4.679329	-0.534474
O	2.461081	-1.844278	-1.586893
O	-0.229638	-2.506691	-0.097938
O	5.022584	-1.304135	0.021535
O	6.107496	0.482492	0.479997
N	5.091305	-0.116759	0.233379
C	2.656319	0.005906	-0.109712
C	1.902083	-3.510536	0.417531
C	1.517096	2.103559	0.135201
C	3.851987	0.640851	0.189960
C	1.482197	0.743742	-0.140399
C	2.722266	2.735502	0.428152
C	2.516554	-1.443456	-0.463621
C	-0.835794	2.413997	0.175334
C	3.888128	2.003974	0.451745
C	-3.497237	1.643868	0.340317
C	1.988001	-4.234302	1.750121
C	-1.752274	2.855747	-0.772925
C	-1.253507	1.568893	1.192920
C	0.471722	-3.479470	-0.106697
C	-3.081497	2.481372	-0.683492
C	-2.578145	1.179263	1.271802
C	-4.934137	1.219913	0.410314
C	-1.220340	-4.847039	-1.032552
C	-2.227078	-5.038961	0.080699
H	2.543681	-4.006432	-0.316190
H	0.553737	0.242321	-0.383072
H	2.734327	3.797445	0.631051
H	4.826223	2.488390	0.678489
H	3.011998	-4.211780	2.119925
H	1.694874	-5.275564	1.632072
H	1.341729	-3.774487	2.497374
H	-0.544208	1.224384	1.934148
H	-3.778794	2.852722	-1.421340
H	-2.884460	0.524997	2.075667
H	-1.166106	-5.734614	-1.661242
H	-1.490614	-3.999715	-1.664154
H	-2.326513	-4.145184	0.694021
H	-1.955376	-5.877319	0.721965
H	-3.205090	-5.254290	-0.350408

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	1.716386
F2	C29	1.335442
F3	C29	1.335811
F4	C29	1.337025
O5	C14	1.416711
O5	C19	1.328663
O6	C15	1.351856
O6	C20	1.357261
O7	C30	1.433260
O7	C26	1.323357
O8	C19	1.193933
O9	C26	1.199284
O10	N12	1.208082
O11	N12	1.205225
N12	C16	1.453192
C13	C16	1.386571
C13	C17	1.387049
C13	C19	1.498478
C14	C23	1.518886
C14	C26	1.523717
C14	H32	1.093575
C15	C18	1.391980
C15	C17	1.387903
C16	C21	1.388503
C17	H33	1.082752
C18	H34	1.081220
C18	C21	1.376562
C20	C25	1.387143
C20	C24	1.390782
C21	H35	1.079858
C22	C28	1.388615
C22	C29	1.499773
C22	C27	1.386520
C23	H36	1.088959
C23	H38	1.089718
C23	H37	1.088157
C24	C27	1.383831
C25	C28	1.383004
C25	H39	1.082225
C27	H40	1.080992
C28	H41	1.080783
C30	H42	1.089028
C30	H43	1.090838
C30	C31	1.513170
C31	H45	1.089903
C31	H44	1.088526
C31	H46	1.090288

Total SCF energy

	Value	Units
Total Energy	-2074.24281010	Eh
Nuclear Repulsion	3320.53231561	Eh
Electronic Energy	-5394.77512571	Eh
One Electron Energy	-9454.22525638	Eh
Two Electron Energy	4059.45013066	Eh
Potential Energy	-4141.85867879	Eh
Kinetic Energy	2067.61586869	Eh
Virial Ratio	2.00320511
Dispersion correction	-0.023538813	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.39087	-17.39698	-1.00610
y	-37.77167	37.34529	-0.42637
z	8.50149	-7.53591	0.96559
μ [Debye]			3.70649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.2428101	Eh
Final Single Point Energy	-2074.26634892
Nuclear Repulsion	3320.53231561	Eh
Dispersion correction	-0.023538813	Eh

Report data

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