lactofen_CONF13_gas

Title:	lactofen_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363464
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_CONF13_gas
Cl	-0.469012	2.384394	2.522500
F	-4.748973	-0.355683	-0.120269
F	-5.405897	1.187082	1.224863
F	-5.606467	1.454166	-0.901751
O	2.052311	-1.842718	0.557625
O	0.360712	3.196509	-0.179503
O	-0.364748	-4.277257	-0.319329
O	2.220842	-1.732929	-1.678387
O	-0.520930	-2.048770	-0.143622
O	4.838788	-1.127479	-0.273631
O	6.008988	0.660274	-0.401749
N	4.958106	0.073215	-0.337189
C	2.504952	0.236623	-0.381333
C	1.529449	-3.156804	0.480404
C	1.442600	2.381938	-0.218826
C	3.739510	0.863148	-0.318441
C	1.350213	1.001999	-0.325230
C	2.685228	3.006578	-0.164896
C	2.292164	-1.231109	-0.596836
C	-0.883902	2.645429	-0.121511
C	3.831448	2.245059	-0.213820
C	-3.441014	1.586501	-0.003793
C	1.574711	-3.746027	1.880119
C	-1.410986	2.230567	1.096715
C	-1.637597	2.526930	-1.275914
C	0.099846	-3.069742	-0.041009
C	-2.688515	1.701332	1.156307
C	-2.916087	2.001110	-1.219754
C	-4.807395	0.968867	0.051682
C	-1.710687	-4.386774	-0.803437
C	-1.816732	-4.064833	-2.278127
H	2.123242	-3.771721	-0.201951
H	0.390883	0.502101	-0.370310
H	2.742396	4.082899	-0.079041
H	4.799364	2.721503	-0.164961
H	1.203367	-4.768669	1.871591
H	0.973274	-3.163124	2.577150
H	2.601412	-3.761980	2.242674
H	-1.217290	2.854419	-2.217158
H	-3.080620	1.385472	2.112906
H	-3.492871	1.918245	-2.129899
H	-2.372488	-3.749167	-0.214965
H	-1.982960	-5.424211	-0.614139
H	-2.836263	-4.255594	-2.614571
H	-1.147791	-4.689798	-2.868940
H	-1.588362	-3.020580	-2.481449

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	1.715762
F2	C29	1.336942
F3	C29	1.334982
F4	C29	1.335315
O5	C14	1.416393
O5	C19	1.328298
O6	C15	1.354826
O6	C20	1.362394
O7	C26	1.323405
O7	C30	1.434540
O8	C19	1.194430
O9	C26	1.199281
O10	N12	1.208281
O11	N12	1.205471
N12	C16	1.452350
C13	C16	1.385865
C13	C17	1.386496
C13	C19	1.498652
C14	C26	1.524210
C14	C23	1.519353
C14	H32	1.093765
C15	C17	1.387115
C15	C18	1.391836
C16	C21	1.388912
C17	H33	1.082702
C18	C21	1.376999
C18	H34	1.081252
C20	C24	1.390684
C20	C25	1.383743
C21	H35	1.079929
C22	C27	1.387542
C22	C28	1.387808
C22	C29	1.500515
C23	H38	1.088952
C23	H37	1.089658
C23	H36	1.088010
C24	C27	1.384096
C25	C28	1.383538
C25	H39	1.081595
C27	H40	1.081016
C28	H41	1.080699
C30	H43	1.089147
C30	C31	1.513143
C30	H42	1.091248
C31	H44	1.090426
C31	H46	1.088098
C31	H45	1.089552

Total SCF energy

	Value	Units
Total Energy	-2074.24398026	Eh
Nuclear Repulsion	3401.50353756	Eh
Electronic Energy	-5475.74751782	Eh
One Electron Energy	-9616.43315849	Eh
Two Electron Energy	4140.68564067	Eh
Potential Energy	-4141.85675625	Eh
Kinetic Energy	2067.61277598	Eh
Virial Ratio	2.00320718
Dispersion correction	-0.024607040	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.18706	-14.53359	-1.34653
y	-27.91395	27.97748	0.06354
z	-8.54938	8.77131	0.22193
μ [Debye]			3.47253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24398026	Eh
Final Single Point Energy	-2074.2685873
Nuclear Repulsion	3401.50353756	Eh
Dispersion correction	-0.024607040	Eh

Report data

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