lactofen_CONF373_gas

Title:	lactofen_CONF373_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363376
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_CONF373_gas
Cl	-2.526534	2.232958	-2.897543
F	-4.220026	5.853732	0.940650
F	-5.893701	4.582927	0.493285
F	-4.972129	4.504187	2.438192
O	2.670675	-2.630846	0.808124
O	-1.167110	0.721455	-0.821347
O	2.600217	-6.012668	-0.245795
O	3.170533	-2.412414	-1.369921
O	1.021802	-4.425361	-0.340275
O	4.738493	-0.628486	0.528508
O	4.787230	1.493823	0.794279
N	4.224015	0.464316	0.519231
C	2.130516	-0.614441	-0.214987
C	3.102474	-3.980311	0.797080
C	0.143609	0.709281	-0.477526
C	2.817762	0.535717	0.154871
C	0.785738	-0.521036	-0.528691
C	0.841149	1.859706	-0.124026
C	2.755999	-1.971836	-0.340713
C	-1.990983	1.677712	-0.320465
C	2.180951	1.766251	0.192759
C	-3.778332	3.572438	0.639258
C	3.163174	-4.444622	2.242119
C	-2.730156	2.453385	-1.208183
C	-2.148580	1.857623	1.044786
C	2.107733	-4.805926	-0.007954
C	-3.628377	3.391508	-0.728931
C	-3.035790	2.804594	1.524941
C	-4.722116	4.628940	1.133563
C	1.777520	-6.930785	-0.975973
C	2.561916	-8.207456	-1.158204
H	4.092035	-4.061250	0.337940
H	0.230788	-1.407440	-0.809735
H	0.353039	2.824478	-0.101362
H	2.732163	2.653623	0.466578
H	3.515402	-5.472918	2.293529
H	2.184863	-4.388313	2.719048
H	3.856585	-3.821423	2.804870
H	-1.582144	1.245345	1.734598
H	-4.198250	3.978676	-1.436475
H	-3.146398	2.926311	2.592695
H	1.507686	-6.492657	-1.939070
H	0.850543	-7.111316	-0.426894
H	1.961836	-8.925555	-1.716459
H	2.820704	-8.661006	-0.201888
H	3.480974	-8.034976	-1.717192

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	1.715805
F2	C29	1.337694
F3	C29	1.335921
F4	C29	1.334214
O5	C19	1.327178
O5	C14	1.416908
O6	C15	1.355118
O6	C20	1.357968
O7	C30	1.432805
O7	C26	1.324891
O8	C19	1.193824
O9	C26	1.197712
O10	N12	1.207887
O11	N12	1.205300
N12	C16	1.454443
C13	C19	1.499852
C13	C16	1.389952
C13	C17	1.384038
C14	C26	1.522902
C14	C23	1.519015
C14	H32	1.093888
C15	C17	1.388750
C15	C18	1.391043
C16	C21	1.386066
C17	H33	1.082898
C18	H34	1.081457
C18	C21	1.379912
C20	C25	1.386043
C20	C24	1.391434
C21	H35	1.079926
C22	C28	1.387583
C22	C29	1.500421
C22	C27	1.388223
C23	H38	1.088983
C23	H36	1.088164
C23	H37	1.089828
C24	C27	1.384398
C25	H39	1.082393
C25	C28	1.383635
C27	H40	1.081730
C28	H41	1.080346
C30	C31	1.509428
C30	H43	1.092413
C30	H42	1.091935
C31	H44	1.089684
C31	H46	1.089442
C31	H45	1.089596

Total SCF energy

	Value	Units
Total Energy	-2074.24293717	Eh
Nuclear Repulsion	3177.55233218	Eh
Electronic Energy	-5251.79526935	Eh
One Electron Energy	-9168.09171920	Eh
Two Electron Energy	3916.29644985	Eh
Potential Energy	-4141.84609924	Eh
Kinetic Energy	2067.60316207	Eh
Virial Ratio	2.00321134
Dispersion correction	-0.022444257	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.83564	-35.55613	-0.72049
y	-59.62229	58.57135	-1.05094
z	4.78162	-4.04636	0.73526
μ [Debye]			3.73928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24293717	Eh
Final Single Point Energy	-2074.26538143
Nuclear Repulsion	3177.55233218	Eh
Dispersion correction	-0.022444257	Eh

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