lactofen_CONF253_gas

Title:	lactofen_CONF253_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363405
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_CONF253_gas
Cl	-0.539488	2.323336	2.274254
F	-5.403134	0.878657	1.070040
F	-5.647568	1.111012	-1.055850
F	-4.766359	-0.683675	-0.263999
O	2.392998	-2.129131	-0.979695
O	0.321446	2.894028	-0.497296
O	-0.168152	-2.581717	-0.649678
O	2.040177	-1.897192	1.225287
O	0.186300	-4.649832	0.145095
O	4.907517	-1.264119	0.187227
O	6.034372	0.527397	-0.133669
N	4.998316	-0.077429	-0.020827
C	2.542159	0.012777	-0.082104
C	1.990642	-3.498069	-0.942981
C	1.425857	2.119374	-0.369353
C	3.759780	0.670740	-0.146859
C	1.371778	0.744583	-0.201826
C	2.651623	2.775219	-0.429813
C	2.349253	-1.454271	0.158184
C	-0.912286	2.328493	-0.392061
C	3.816024	2.047791	-0.321951
C	-3.464659	1.262681	-0.205044
C	2.996876	-4.408722	-0.267407
C	-1.455384	2.032052	0.853963
C	-1.647019	2.082549	-1.539677
C	0.577770	-3.650404	-0.383730
C	-2.730751	1.500422	0.947294
C	-2.922285	1.553662	-1.450071
C	-4.828882	0.645976	-0.110560
C	-1.508864	-2.549955	-0.148203
C	-1.561988	-2.124287	1.303008
H	1.931140	-3.765175	-2.002680
H	0.425149	0.222261	-0.166143
H	2.682518	3.848250	-0.558945
H	4.771638	2.548728	-0.368579
H	3.023378	-4.271836	0.810039
H	3.991391	-4.220407	-0.669378
H	2.742375	-5.446974	-0.470860
H	-1.214085	2.317980	-2.502700
H	-3.135171	1.282042	1.925706
H	-3.484782	1.374782	-2.355819
H	-1.987401	-3.520444	-0.287808
H	-2.022717	-1.826040	-0.780294
H	-2.604597	-2.019641	1.605044
H	-1.070051	-1.163938	1.460559
H	-1.093444	-2.856652	1.957490

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	1.714916
F2	C29	1.333312
F3	C29	1.334196
F4	C29	1.339934
O5	C14	1.427315
O5	C19	1.323676
O6	C15	1.355058
O6	C20	1.361249
O7	C30	1.431780
O7	C26	1.330120
O8	C19	1.196000
O9	C26	1.196562
O10	N12	1.208207
O11	N12	1.204973
N12	C16	1.452450
C13	C17	1.385520
C13	C16	1.385536
C13	C19	1.499060
C14	C26	1.527146
C14	H32	1.094462
C14	C23	1.515980
C15	C17	1.386016
C15	C18	1.391507
C16	C21	1.389277
C17	H33	1.081758
C18	H34	1.081215
C18	C21	1.377177
C20	C24	1.391190
C20	C25	1.384682
C21	H35	1.079958
C22	C27	1.386732
C22	C28	1.388860
C22	C29	1.500119
C23	H36	1.086430
C23	H37	1.089084
C23	H38	1.088178
C24	C27	1.384883
C25	C28	1.383493
C25	H39	1.081792
C27	H40	1.080988
C28	H41	1.081101
C30	H42	1.091025
C30	H43	1.089788
C30	C31	1.513284
C31	H46	1.088227
C31	H44	1.090509
C31	H45	1.090456

Total SCF energy

	Value	Units
Total Energy	-2074.23833272	Eh
Nuclear Repulsion	3474.50943382	Eh
Electronic Energy	-5548.74776654	Eh
One Electron Energy	-9761.35093159	Eh
Two Electron Energy	4212.60316505	Eh
Potential Energy	-4141.85391076	Eh
Kinetic Energy	2067.61557804	Eh
Virial Ratio	2.00320309
Dispersion correction	-0.029126111	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.66638	-18.78944	-1.12306
y	-20.18100	21.70612	1.52512
z	-5.46055	4.19193	-1.26862
μ [Debye]			5.79433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.23833272	Eh
Final Single Point Energy	-2074.26745883
Nuclear Repulsion	3474.50943382	Eh
Dispersion correction	-0.029126111	Eh

Report data

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