lactofen_CONF196_gas

Title:	lactofen_CONF196_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363436
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_CONF196_gas
Cl	-1.655209	1.212609	-2.243502
F	-5.679272	4.945004	0.758503
F	-3.981271	5.923704	-0.126654
F	-5.343487	4.818003	-1.367168
O	2.993044	-2.655091	0.870237
O	-1.474915	0.284990	0.554894
O	2.664021	-6.026105	-0.160717
O	2.752261	-2.398557	-1.346120
O	1.108573	-4.473907	0.290701
O	4.570982	1.697947	0.213120
O	4.668207	-0.427120	-0.012949
N	4.063068	0.607207	0.137449
C	1.970557	-0.700135	0.114662
C	3.438800	-3.986626	0.678744
C	-0.127932	0.418047	0.449435
C	2.615951	0.524519	0.243074
C	0.592300	-0.747473	0.223815
C	0.522490	1.639353	0.578757
C	2.650753	-1.991456	-0.227933
C	-2.259049	1.382354	0.375940
C	1.897789	1.685797	0.475826
C	-3.904111	3.588512	0.022699
C	4.004913	-4.476770	2.000334
C	-2.438704	1.924974	-0.894300
C	-2.913153	1.941621	1.459951
C	2.250599	-4.833637	0.241853
C	-3.256721	3.026448	-1.068902
C	-3.738340	3.040610	1.286728
C	-4.736318	4.820812	-0.177604
C	1.676045	-6.983440	-0.560325
C	1.051849	-7.686515	0.625437
H	4.211977	-4.026554	-0.093825
H	0.072095	-1.691777	0.123423
H	-0.027322	2.552653	0.760489
H	2.412348	2.629735	0.576955
H	3.248815	-4.472308	2.785124
H	4.829148	-3.837680	2.313169
H	4.386217	-5.490189	1.891914
H	-2.775997	1.504605	2.440022
H	-3.383368	3.430505	-2.063742
H	-4.242344	3.461647	2.145154
H	2.218296	-7.690158	-1.186947
H	0.915135	-6.499611	-1.174380
H	0.375237	-8.464433	0.270273
H	0.472524	-7.001169	1.241613
H	1.808284	-8.164585	1.247565

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	1.715131
F2	C29	1.334497
F3	C29	1.337558
F4	C29	1.335562
O5	C19	1.327988
O5	C14	1.417164
O6	C20	1.360551
O6	C15	1.357641
O7	C26	1.324749
O7	C30	1.432576
O8	C19	1.194310
O9	C26	1.198339
O10	N12	1.205577
O11	N12	1.207744
N12	C16	1.453321
C13	C19	1.499182
C13	C16	1.390252
C13	C17	1.383383
C14	C23	1.518988
C14	C26	1.523195
C14	H32	1.093737
C15	C18	1.389734
C15	C17	1.388552
C16	C21	1.385098
C17	H33	1.082775
C18	H34	1.081405
C18	C21	1.379927
C20	C24	1.392919
C20	C25	1.384092
C21	H35	1.079823
C22	C28	1.387604
C22	C27	1.388028
C22	C29	1.500418
C23	H37	1.088883
C23	H38	1.088194
C23	H36	1.089770
C24	C27	1.383070
C25	C28	1.385177
C25	H39	1.081820
C27	H40	1.081207
C28	H41	1.080827
C30	C31	1.513264
C30	H42	1.089101
C30	H43	1.090934
C31	H46	1.089857
C31	H45	1.088572
C31	H44	1.090459

Total SCF energy

	Value	Units
Total Energy	-2074.24256358	Eh
Nuclear Repulsion	3223.08871229	Eh
Electronic Energy	-5297.33127587	Eh
One Electron Energy	-9259.41573909	Eh
Two Electron Energy	3962.08446322	Eh
Potential Energy	-4141.85535379	Eh
Kinetic Energy	2067.61279022	Eh
Virial Ratio	2.00320649
Dispersion correction	-0.023402200	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.11435	-31.08648	-0.97214
y	-57.25420	56.17504	-1.07916
z	14.35365	-13.17968	1.17397
μ [Debye]			4.74700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24256358	Eh
Final Single Point Energy	-2074.26596578
Nuclear Repulsion	3223.08871229	Eh
Dispersion correction	-0.023402200	Eh

Report data

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