lactofen_CONF2_gas

Title:	lactofen_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363433
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_CONF2_gas
Cl	-0.401943	1.830621	2.448043
F	-4.959538	0.016842	0.718011
F	-5.440675	1.114833	-1.074373
F	-4.227723	-0.653354	-1.189638
O	2.074702	-1.810005	0.292341
O	0.388938	3.239124	-0.029554
O	-0.828019	-3.801359	-0.116855
O	2.190333	-1.524601	-1.934795
O	-0.529409	-1.585314	-0.129088
O	4.866879	-1.062307	-0.446000
O	6.049137	0.698758	-0.154959
N	4.995585	0.128888	-0.291110
C	2.555307	0.325313	-0.483151
C	1.378710	-3.036212	0.163736
C	1.489392	2.448894	-0.126767
C	3.783050	0.926165	-0.259138
C	1.408358	1.098227	-0.427116
C	2.725215	3.051109	0.084733
C	2.308153	-1.115617	-0.819875
C	-0.827723	2.625925	-0.089184
C	3.869944	2.286246	0.013364
C	-3.232129	1.263587	-0.286898
C	1.619215	-3.839006	1.430153
C	-1.312622	1.904628	0.996198
C	-1.571226	2.699075	-1.255025
C	-0.096591	-2.701425	-0.045053
C	-2.509416	1.216575	0.894096
C	-2.774162	2.024651	-1.354973
C	-4.472478	0.438051	-0.451419
C	-2.242005	-3.651024	-0.317559
C	-2.975349	-3.315292	0.962707
H	1.734497	-3.599808	-0.704458
H	0.456226	0.617763	-0.601340
H	2.782006	4.106530	0.312635
H	4.834181	2.742671	0.181511
H	1.126546	-4.806441	1.366816
H	1.248340	-3.317909	2.312399
H	2.686796	-4.010262	1.558279
H	-1.188045	3.271905	-2.088682
H	-2.852225	0.639448	1.740728
H	-3.335594	2.080170	-2.277321
H	-2.564075	-4.616469	-0.704521
H	-2.431461	-2.896746	-1.082096
H	-4.047289	-3.291751	0.766054
H	-2.690496	-2.338206	1.348329
H	-2.793781	-4.062500	1.734698

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	1.715420
F2	C29	1.334995
F3	C29	1.335482
F4	C29	1.340163
O5	C14	1.415813
O5	C19	1.331803
O6	C15	1.358276
O6	C20	1.363757
O7	C26	1.322875
O7	C30	1.436050
O8	C19	1.193397
O9	C26	1.200040
O10	N12	1.208098
O11	N12	1.205513
N12	C16	1.451521
C13	C16	1.385120
C13	C17	1.384207
C13	C19	1.500249
C14	C26	1.527150
C14	C23	1.518596
C14	H32	1.094525
C15	C17	1.386029
C15	C18	1.390918
C16	C21	1.389830
C17	H33	1.080627
C18	C21	1.378591
C18	H34	1.081239
C20	C24	1.390486
C20	C25	1.384678
C21	H35	1.079977
C22	C29	1.499014
C22	C27	1.385378
C22	C28	1.389150
C23	H38	1.088795
C23	H37	1.089701
C23	H36	1.087504
C24	C27	1.384253
C25	C28	1.382712
C25	H39	1.081640
C27	H40	1.080453
C28	H41	1.081210
C30	H43	1.090571
C30	H42	1.088831
C30	C31	1.513139
C31	H45	1.088367
C31	H46	1.089613
C31	H44	1.090083

Total SCF energy

	Value	Units
Total Energy	-2074.24122282	Eh
Nuclear Repulsion	3494.62939980	Eh
Electronic Energy	-5568.87062263	Eh
One Electron Energy	-9802.61882765	Eh
Two Electron Energy	4233.74820503	Eh
Potential Energy	-4141.85587192	Eh
Kinetic Energy	2067.61464909	Eh
Virial Ratio	2.00320494
Dispersion correction	-0.027560390	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.00130	-9.62523	-1.62393
y	-21.66577	21.81755	0.15178
z	1.72182	-1.18205	0.53977
μ [Debye]			4.36682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24122282	Eh
Final Single Point Energy	-2074.26878321
Nuclear Repulsion	3494.6293998	Eh
Dispersion correction	-0.027560390	Eh

Report data

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