lactofen_CONF159_gas

Title:	lactofen_CONF159_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/288182
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H15ClF3NO7
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

46
lactofen_CONF159_gas
Cl	-1.110392	3.708679	-1.841224
F	-5.462573	1.076403	-0.778021
F	-4.737965	-0.645504	0.290325
F	-5.472799	1.054297	1.375935
O	2.481702	-2.219009	0.521466
O	0.427141	2.852340	0.478372
O	-0.045393	-4.576754	-0.227991
O	2.105383	-1.780411	-1.646317
O	-0.176960	-2.429348	0.400793
O	4.997193	-1.268777	-0.488152
O	6.113273	0.402276	0.248757
N	5.083123	-0.141509	-0.062033
C	2.629595	-0.000445	-0.164251
C	1.967764	-3.529200	0.356252
C	1.522925	2.072939	0.327262
C	3.849092	0.612027	0.077045
C	1.462918	0.738861	-0.048126
C	2.751554	2.684189	0.563284
C	2.425227	-1.433013	-0.549377
C	-0.816626	2.301380	0.431352
C	3.911640	1.953212	0.433390
C	-3.388243	1.269890	0.325585
C	2.317637	-4.319518	1.604691
C	-1.664253	2.648143	-0.611258
C	-1.259156	1.435700	1.421748
C	0.458389	-3.420751	0.172026
C	-2.955231	2.142327	-0.658240
C	-2.536738	0.916185	1.366887
C	-4.772235	0.691173	0.296401
C	-1.461295	-4.650224	-0.447220
C	-1.862129	-4.066267	-1.784402
H	2.404275	-4.010227	-0.523453
H	0.516927	0.250479	-0.239715
H	2.788197	3.728411	0.841300
H	4.868363	2.422267	0.609703
H	1.956804	-5.342278	1.515511
H	1.878420	-3.872375	2.496018
H	3.398517	-4.352428	1.733014
H	-0.594614	1.165315	2.231699
H	-3.598600	2.430842	-1.476976
H	-2.861007	0.233442	2.140204
H	-1.992279	-4.158177	0.369250
H	-1.688268	-5.714497	-0.406148
H	-2.930832	-4.219079	-1.937422
H	-1.334051	-4.552429	-2.603855
H	-1.669740	-2.996355	-1.833046

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	1.715901
F2	C29	1.333923
F3	C29	1.337130
F4	C29	1.337177
O5	C14	1.417049
O5	C19	1.329543
O6	C20	1.361148
O6	C15	1.353160
O7	C30	1.434656
O7	C26	1.322933
O8	C19	1.194262
O9	C26	1.199534
O10	N12	1.208178
O11	N12	1.205613
N12	C16	1.452581
C13	C19	1.497444
C13	C17	1.386071
C13	C16	1.385828
C14	C26	1.524439
C14	C23	1.518425
C14	H32	1.093531
C15	C18	1.392430
C15	C17	1.387185
C16	C21	1.389126
C17	H33	1.081722
C18	C21	1.377316
C18	H34	1.081219
C20	C25	1.387847
C20	C24	1.387715
C21	H35	1.080008
C22	C29	1.500400
C22	C28	1.390855
C22	C27	1.384398
C23	H37	1.089639
C23	H38	1.088968
C23	H36	1.088206
C24	C27	1.387329
C25	C28	1.380261
C25	H39	1.082010
C27	H40	1.080506
C28	H41	1.081345
C30	C31	1.513185
C30	H42	1.091182
C30	H43	1.088981
C31	H44	1.090364
C31	H45	1.089368
C31	H46	1.088160

Total SCF energy

	Value	Units
Total Energy	-2074.24295345	Eh
Nuclear Repulsion	3369.16811046	Eh
Electronic Energy	-5443.41106391	Eh
One Electron Energy	-9551.58618409	Eh
Two Electron Energy	4108.17512018	Eh
Potential Energy	-4141.85812698	Eh
Kinetic Energy	2067.61517353	Eh
Virial Ratio	2.00320552
Dispersion correction	-0.024316587	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.89725	-17.90801	-1.01076
y	-32.82758	32.49674	-0.33084
z	4.81655	-3.82170	0.99484
μ [Debye]			3.70162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24295345	Eh
Nuclear Repulsion	3369.16811046	Eh
Dispersion correction	-0.024316587	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License