lactofen_CONF156_gas

Title:	lactofen_CONF156_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363456
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_CONF156_gas
Cl	-0.657984	2.414956	2.590191
F	-5.344245	0.889049	0.947073
F	-5.536931	1.756300	-1.015361
F	-4.808824	-0.252369	-0.798205
O	2.251975	-2.022687	0.581326
O	0.479181	2.992321	-0.047527
O	0.006071	-4.577688	-0.386354
O	2.420648	-1.909663	-1.654360
O	-0.298814	-2.366724	-0.169058
O	5.025158	-1.249062	-0.316847
O	6.136578	0.551767	-0.640871
N	5.110144	-0.051787	-0.454223
C	2.655917	0.066354	-0.360074
C	1.794974	-3.360723	0.499676
C	1.565707	2.192341	-0.149933
C	3.880072	0.715514	-0.371847
C	1.491143	0.809708	-0.239683
C	2.798601	2.839020	-0.167715
C	2.474178	-1.405216	-0.572964
C	-0.769886	2.452575	-0.095325
C	3.953929	2.098800	-0.277327
C	-3.363919	1.485570	-0.177611
C	1.820332	-3.936687	1.905314
C	-1.443407	2.167084	1.084271
C	-1.388477	2.232704	-1.316216
C	0.380698	-3.349362	-0.066390
C	-2.745139	1.691059	1.044392
C	-2.681727	1.749869	-1.359697
C	-4.770034	0.968035	-0.254179
C	-1.318853	-4.769890	-0.897372
C	-2.349616	-4.855373	0.206727
H	2.440583	-3.950505	-0.157065
H	0.539570	0.292875	-0.226184
H	2.840207	3.916745	-0.091064
H	4.914383	2.592578	-0.286595
H	1.494444	-4.974792	1.892823
H	1.170363	-3.376328	2.576879
H	2.833795	-3.905373	2.302387
H	-0.851502	2.452653	-2.229411
H	-3.255692	1.486444	1.974399
H	-3.153611	1.587051	-2.319149
H	-1.264576	-5.707717	-1.448356
H	-1.564891	-3.975192	-1.602874
H	-3.319922	-5.105010	-0.223519
H	-2.455782	-3.909102	0.734516
H	-2.095851	-5.633373	0.926663

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	1.716428
F2	C29	1.333778
F3	C29	1.337494
F4	C29	1.336733
O5	C14	1.416283
O5	C19	1.327791
O6	C15	1.353142
O6	C20	1.361535
O7	C26	1.323445
O7	C30	1.433005
O8	C19	1.194466
O9	C26	1.199106
O10	N12	1.208123
O11	N12	1.205272
N12	C16	1.452107
C13	C17	1.387000
C13	C16	1.385678
C13	C19	1.497955
C14	C26	1.523396
C14	C23	1.519275
C14	H32	1.093601
C15	C18	1.392314
C15	C17	1.387548
C16	C21	1.388477
C17	H33	1.082954
C18	H34	1.081248
C18	C21	1.376489
C20	C24	1.388014
C20	C25	1.386208
C21	H35	1.079988
C22	C29	1.500288
C22	C27	1.385065
C22	C28	1.390168
C23	H38	1.088924
C23	H37	1.089707
C23	H36	1.088127
C24	C27	1.386613
C25	C28	1.381128
C25	H39	1.081963
C27	H40	1.080484
C28	H41	1.081542
C30	H42	1.089059
C30	H43	1.090785
C30	C31	1.512883
C31	H44	1.090378
C31	H46	1.089949
C31	H45	1.088697

Total SCF energy

	Value	Units
Total Energy	-2074.24373494	Eh
Nuclear Repulsion	3367.57461905	Eh
Electronic Energy	-5441.81835399	Eh
One Electron Energy	-9548.48489924	Eh
Two Electron Energy	4106.66654525	Eh
Potential Energy	-4141.86087346	Eh
Kinetic Energy	2067.61713853	Eh
Virial Ratio	2.00320494
Dispersion correction	-0.024123670	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.44126	-14.71765	-1.27639
y	-31.22546	31.15817	-0.06730
z	-1.22012	1.62733	0.40721
μ [Debye]			3.40973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24373494	Eh
Final Single Point Energy	-2074.26785861
Nuclear Repulsion	3367.57461905	Eh
Dispersion correction	-0.024123670	Eh

Report data

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