lactofen_CONF258_gas

Title:	lactofen_CONF258_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363402
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_CONF258_gas
Cl	-1.853987	1.132567	2.252385
F	-5.403787	4.877634	1.467665
F	-4.061958	6.025193	0.242046
F	-5.749187	5.039204	-0.653544
O	2.542785	-2.682155	0.645360
O	-1.515387	0.416808	-0.594140
O	2.784464	-5.950720	-0.679886
O	3.098561	-2.367134	-1.505143
O	1.046360	-4.535829	-0.643674
O	4.556985	-0.461259	0.267722
O	4.565963	1.647831	-0.099339
N	4.010760	0.582470	0.000112
C	1.914137	-0.669084	-0.342000
C	3.046373	-4.006844	0.594435
C	-0.170221	0.517432	-0.451457
C	2.571070	0.547321	-0.195409
C	0.537007	-0.679353	-0.464813
C	0.493699	1.731212	-0.323674
C	2.621455	-1.982921	-0.479429
C	-2.295726	1.509694	-0.376625
C	1.868376	1.739474	-0.193465
C	-3.954191	3.693882	0.045930
C	3.016896	-4.555554	2.010181
C	-2.554930	1.951596	0.917553
C	-2.873681	2.161575	-1.452760
C	2.162168	-4.836160	-0.326935
C	-3.380196	3.042543	1.128056
C	-3.704031	3.249580	-1.245238
C	-4.801062	4.911209	0.277093
C	2.088972	-6.853737	-1.547550
C	3.044734	-7.961548	-1.919656
H	4.070958	-4.009332	0.212987
H	0.008404	-1.617945	-0.577124
H	-0.043820	2.669447	-0.320359
H	2.391989	2.677592	-0.083360
H	2.002302	-4.574908	2.406485
H	3.631284	-3.938539	2.664195
H	3.415909	-5.567896	2.028705
H	-2.674059	1.803880	-2.454005
H	-3.570130	3.366151	2.141791
H	-4.149468	3.742761	-2.097742
H	1.744241	-6.317402	-2.433578
H	1.206023	-7.245979	-1.037685
H	3.917978	-7.573853	-2.443132
H	2.544025	-8.666867	-2.582408
H	3.385267	-8.511988	-1.043229

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	1.715781
F2	C29	1.334866
F3	C29	1.337334
F4	C29	1.334694
O5	C14	1.418096
O5	C19	1.326751
O6	C15	1.356449
O6	C20	1.360383
O7	C26	1.324413
O7	C30	1.432477
O8	C19	1.194713
O9	C26	1.198144
O10	N12	1.208034
O11	N12	1.205460
N12	C16	1.453331
C13	C19	1.498450
C13	C16	1.390213
C13	C17	1.382634
C14	C23	1.518647
C14	H32	1.093290
C14	C26	1.522664
C15	C18	1.389381
C15	C17	1.390196
C16	C21	1.383839
C17	H33	1.083047
C18	C21	1.380855
C18	H34	1.081306
C20	C24	1.391891
C20	C25	1.384575
C21	H35	1.079981
C22	C27	1.387339
C22	C29	1.500837
C22	C28	1.388200
C23	H38	1.088297
C23	H36	1.089418
C23	H37	1.088997
C24	C27	1.384031
C25	C28	1.384305
C25	H39	1.081798
C27	H40	1.080951
C28	H41	1.080928
C30	C31	1.509698
C30	H42	1.091577
C30	H43	1.092435
C31	H44	1.089445
C31	H46	1.089528
C31	H45	1.089690

Total SCF energy

	Value	Units
Total Energy	-2074.24361786	Eh
Nuclear Repulsion	3207.19955696	Eh
Electronic Energy	-5281.44317482	Eh
One Electron Energy	-9227.51821647	Eh
Two Electron Energy	3946.07504165	Eh
Potential Energy	-4141.85241870	Eh
Kinetic Energy	2067.60880084	Eh
Virial Ratio	2.00320893
Dispersion correction	-0.022893191	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.89180	-34.92039	-1.02860
y	-57.68828	56.76896	-0.91932
z	-9.31834	9.33857	0.02023
μ [Debye]			3.50691

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24361786	Eh
Final Single Point Energy	-2074.26651105
Nuclear Repulsion	3207.19955696	Eh
Dispersion correction	-0.022893191	Eh

Report data

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