lactofen_CONF38_gas

Title:	lactofen_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363374
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_CONF38_gas
Cl	-0.508503	2.453769	-2.336247
F	-5.696422	1.879163	-0.275217
F	-4.912424	-0.037733	-0.839362
F	-5.249525	0.420022	1.238957
O	2.191284	-1.869323	1.108184
O	0.366092	3.093356	0.412658
O	-0.191121	-4.344253	0.275182
O	2.261286	-1.839980	-1.133933
O	-0.410452	-2.127247	0.516212
O	4.935757	-1.112504	0.038702
O	6.020926	0.685205	-0.379434
N	5.007252	0.081310	-0.132978
C	2.560160	0.183533	0.073524
C	1.677151	-3.189458	1.089325
C	1.459890	2.307284	0.260365
C	3.775624	0.842397	-0.020553
C	1.397036	0.922070	0.225603
C	2.682499	2.963888	0.160195
C	2.369894	-1.294648	-0.076942
C	-0.875362	2.539638	0.329644
C	3.839186	2.228736	0.021952
C	-3.431397	1.473501	0.183425
C	1.737623	-3.721971	2.510630
C	-1.422191	2.203517	-0.906088
C	-1.612638	2.344902	1.483368
C	0.240965	-3.132587	0.581961
C	-2.696808	1.671239	-0.978101
C	-2.891757	1.818489	1.413805
C	-4.826253	0.928242	0.079865
C	-1.531830	-4.476216	-0.218578
C	-1.639148	-4.106717	-1.682121
H	2.268961	-3.826820	0.426657
H	0.452879	0.398585	0.309513
H	2.717771	4.044085	0.191779
H	4.793061	2.729942	-0.051850
H	2.767064	-3.718750	2.865852
H	1.372018	-4.746401	2.544673
H	1.137511	-3.115894	3.188752
H	-1.177425	2.610446	2.437467
H	-3.099660	1.410125	-1.947106
H	-3.450130	1.670941	2.326924
H	-2.214156	-3.878617	0.388046
H	-1.774320	-5.526936	-0.066007
H	-0.949099	-4.691776	-2.289263
H	-1.438836	-3.050282	-1.848847
H	-2.650889	-4.314280	-2.031765

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	1.715461
F2	C29	1.336985
F3	C29	1.336230
F4	C29	1.334519
O5	C14	1.416843
O5	C19	1.329164
O6	C15	1.355543
O6	C20	1.361875
O7	C26	1.322477
O7	C30	1.434822
O8	C19	1.194325
O9	C26	1.199740
O10	N12	1.208212
O11	N12	1.205390
N12	C16	1.452171
C13	C16	1.385751
C13	C17	1.386154
C13	C19	1.497952
C14	C26	1.524232
C14	C23	1.518991
C14	H32	1.093434
C15	C17	1.387075
C15	C18	1.391379
C16	C21	1.388446
C17	H33	1.082825
C18	H34	1.081234
C18	C21	1.377492
C20	C25	1.382960
C20	C24	1.392492
C21	H35	1.080061
C22	C29	1.501218
C22	C28	1.387106
C22	C27	1.388475
C23	H36	1.089010
C23	H38	1.089639
C23	H37	1.088248
C24	C27	1.383168
C25	H39	1.081771
C25	C28	1.384953
C27	H40	1.081407
C28	H41	1.080434
C30	H43	1.089078
C30	H42	1.091186
C30	C31	1.513276
C31	H45	1.088107
C31	H44	1.089533
C31	H46	1.090391

Total SCF energy

	Value	Units
Total Energy	-2074.24366766	Eh
Nuclear Repulsion	3400.22462703	Eh
Electronic Energy	-5474.46829469	Eh
One Electron Energy	-9613.88015386	Eh
Two Electron Energy	4139.41185917	Eh
Potential Energy	-4141.85343497	Eh
Kinetic Energy	2067.60976730	Eh
Virial Ratio	2.00320849
Dispersion correction	-0.024642934	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.41376	-15.66728	-1.25352
y	-28.38626	28.38806	0.00180
z	9.25291	-8.12149	1.13142
μ [Debye]			4.29213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24366766	Eh
Final Single Point Energy	-2074.2683106
Nuclear Repulsion	3400.22462703	Eh
Dispersion correction	-0.024642934	Eh

Report data

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