lactofen_CONF295_gas

Title:	lactofen_CONF295_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363392
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_CONF295_gas
Cl	-0.533828	3.121322	-1.845780
F	-5.410318	1.344841	-1.631803
F	-5.519719	0.172719	0.170986
F	-6.025021	2.261715	0.214572
O	2.732091	-2.250196	0.309295
O	0.095210	2.801697	1.023851
O	0.653020	-3.557683	1.188224
O	1.176562	-1.797067	-1.238302
O	1.050137	-5.354611	-0.094761
O	4.552848	-0.892961	-1.211664
O	5.664554	0.175018	0.278396
N	4.644988	-0.107159	-0.300224
C	2.186728	-0.014615	-0.036812
C	2.694601	-3.634821	-0.014711
C	1.162051	2.031632	0.695747
C	3.431404	0.584909	0.107535
C	1.048126	0.721574	0.250209
C	2.412374	2.614705	0.859368
C	1.979707	-1.443787	-0.424369
C	-1.159361	2.408066	0.672841
C	3.546813	1.887571	0.565101
C	-3.759343	1.711807	0.008136
C	3.825181	-4.303873	0.745737
C	-1.600785	2.529436	-0.639659
C	-2.019808	1.929055	1.647834
C	1.361789	-4.279259	0.333432
C	-2.901055	2.184141	-0.971492
C	-3.318058	1.585684	1.320248
C	-5.183614	1.370126	-0.318562
C	-0.640035	-4.046940	1.559270
C	-1.685923	-3.731513	0.511701
H	2.842516	-3.769530	-1.089761
H	0.080456	0.250959	0.135550
H	2.488201	3.637448	1.201993
H	4.521936	2.340921	0.669798
H	3.704442	-4.191812	1.822907
H	4.780065	-3.867604	0.456050
H	3.848904	-5.365556	0.508182
H	-1.664211	1.840013	2.665722
H	-3.224109	2.290219	-1.997145
H	-3.978527	1.217652	2.093614
H	-0.865332	-3.539716	2.496777
H	-0.594788	-5.119231	1.756424
H	-1.722352	-2.664022	0.295959
H	-2.667489	-4.034556	0.877584
H	-1.497472	-4.264060	-0.418436

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	1.715650
F2	C29	1.332905
F3	C29	1.336566
F4	C29	1.336835
O5	C19	1.324628
O5	C14	1.422523
O6	C20	1.360919
O6	C15	1.356024
O7	C26	1.324271
O7	C30	1.431446
O8	C19	1.196802
O9	C26	1.198690
O10	N12	1.206937
O11	N12	1.205794
N12	C16	1.455339
C13	C16	1.389058
C13	C17	1.385918
C13	C19	1.495189
C14	H32	1.093507
C14	C23	1.517934
C14	C26	1.520819
C15	C18	1.389264
C15	C17	1.388429
C16	C21	1.385501
C17	H33	1.082132
C18	C21	1.379228
C18	H34	1.081270
C20	C25	1.385796
C20	C24	1.390051
C21	H35	1.080441
C22	C29	1.500675
C22	C27	1.385434
C22	C28	1.390064
C23	H37	1.089060
C23	H38	1.088194
C23	H36	1.089693
C24	C27	1.385656
C25	H39	1.081884
C25	C28	1.382270
C27	H40	1.080546
C28	H41	1.081555
C30	C31	1.513531
C30	H42	1.089474
C30	H43	1.091203
C31	H45	1.090494
C31	H44	1.089683
C31	H46	1.088244

Total SCF energy

	Value	Units
Total Energy	-2074.24162523	Eh
Nuclear Repulsion	3356.89056355	Eh
Electronic Energy	-5431.13218878	Eh
One Electron Energy	-9526.33950547	Eh
Two Electron Energy	4095.20731670	Eh
Potential Energy	-4141.85813271	Eh
Kinetic Energy	2067.61650748	Eh
Virial Ratio	2.00320423
Dispersion correction	-0.024816405	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.33276	-23.02531	-0.69255
y	-31.15553	32.30479	1.14926
z	14.29409	-12.67040	1.62369
μ [Debye]			5.35397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24162523	Eh
Final Single Point Energy	-2074.26644163
Nuclear Repulsion	3356.89056355	Eh
Dispersion correction	-0.024816405	Eh

Report data

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