lactofen_CONF97_gas

Title:	lactofen_CONF97_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363338
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_CONF97_gas
Cl	-0.408110	2.904670	-2.143022
F	-4.808485	-0.538997	-0.385145
F	-5.716114	1.189590	0.515031
F	-5.281086	1.177782	-1.593173
O	2.322801	-2.056054	0.723378
O	0.284502	2.893471	0.723092
O	-0.214265	-2.322859	0.377378
O	2.191311	-1.726402	-1.495327
O	-0.135291	-4.543474	0.078997
O	4.938783	-1.105727	-0.317942
O	6.017634	0.741635	-0.234967
N	5.001469	0.094459	-0.197339
C	2.548279	0.121769	-0.042614
C	1.895867	-3.403992	0.587027
C	1.402903	2.170353	0.465498
C	3.752327	0.804920	0.016678
C	1.369936	0.813866	0.184958
C	2.614190	2.851363	0.522949
C	2.382263	-1.328777	-0.385905
C	-0.933678	2.357129	0.438450
C	3.787081	2.165069	0.297101
C	-3.462498	1.361105	-0.112116
C	2.234028	-4.123068	1.880720
C	-1.399102	2.319296	-0.871918
C	-1.731141	1.881428	1.466713
C	0.400852	-3.496325	0.305598
C	-2.663515	1.823890	-1.146685
C	-2.994883	1.388027	1.196072
C	-4.824747	0.801165	-0.399000
C	-1.630817	-2.287807	0.157538
C	-2.397645	-2.571330	1.430019
H	2.410498	-3.887564	-0.247956
H	0.432743	0.275731	0.148948
H	2.628129	3.910212	0.741050
H	4.732906	2.684847	0.337514
H	3.306804	-4.080870	2.061897
H	1.940232	-5.167832	1.809113
H	1.722865	-3.677236	2.733719
H	-1.357697	1.914741	2.481419
H	-3.009343	1.813782	-2.170702
H	-3.608495	1.030229	2.011532
H	-1.907129	-2.984893	-0.634168
H	-1.832729	-1.276757	-0.196133
H	-3.463613	-2.439179	1.246879
H	-2.106935	-1.885679	2.226226
H	-2.242891	-3.592644	1.774384

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	1.714769
F2	C29	1.340332
F3	C29	1.334489
F4	C29	1.332717
O5	C14	1.420493
O5	C19	1.327771
O6	C15	1.356494
O6	C20	1.361120
O7	C30	1.433938
O7	C26	1.326855
O8	C19	1.193895
O9	C26	1.198048
O10	N12	1.207858
O11	N12	1.205340
N12	C16	1.452898
C13	C16	1.385620
C13	C17	1.385381
C13	C19	1.499831
C14	C23	1.518244
C14	C26	1.524073
C14	H32	1.093565
C15	C18	1.390788
C15	C17	1.385585
C16	C21	1.389190
C17	H33	1.081303
C18	C21	1.377563
C18	H34	1.081168
C20	C25	1.385483
C20	C24	1.391084
C21	H35	1.079994
C22	C28	1.389512
C22	C27	1.386678
C22	C29	1.500519
C23	H36	1.088786
C23	H38	1.089799
C23	H37	1.087647
C24	C27	1.385519
C25	H39	1.081757
C25	C28	1.383378
C27	H40	1.080884
C28	H41	1.081441
C30	C31	1.512487
C30	H42	1.090447
C30	H43	1.089988
C31	H46	1.088861
C31	H44	1.089629
C31	H45	1.090218

Total SCF energy

	Value	Units
Total Energy	-2074.24038599	Eh
Nuclear Repulsion	3450.46302830	Eh
Electronic Energy	-5524.70341430	Eh
One Electron Energy	-9712.97571899	Eh
Two Electron Energy	4188.27230469	Eh
Potential Energy	-4141.85394736	Eh
Kinetic Energy	2067.61356137	Eh
Virial Ratio	2.00320506
Dispersion correction	-0.027772968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.15993	-14.42502	-1.26509
y	-22.77424	24.14456	1.37032
z	18.15660	-16.61736	1.53924
μ [Debye]			6.14647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24038599	Eh
Final Single Point Energy	-2074.26815896
Nuclear Repulsion	3450.4630283	Eh
Dispersion correction	-0.027772968	Eh

Report data

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