lactofen_CONF252_gas

Title:	lactofen_CONF252_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363406
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_CONF252_gas
Cl	-2.078055	0.877407	2.156859
F	-5.360739	4.874576	1.533010
F	-4.035689	6.040459	0.303849
F	-5.736869	5.069381	-0.579871
O	2.603624	-2.656424	0.498012
O	-1.503693	0.458108	-0.701113
O	2.666884	-6.002296	-0.672793
O	3.046329	-2.317200	-1.677188
O	1.026411	-4.477058	-0.708342
O	4.570459	-0.472786	0.149686
O	4.538392	1.666821	0.153784
N	4.003606	0.590375	0.062088
C	1.920485	-0.637562	-0.427752
C	3.101638	-3.980393	0.419267
C	-0.165596	0.549253	-0.501647
C	2.567260	0.563186	-0.156331
C	0.548350	-0.639347	-0.596820
C	0.486921	1.747808	-0.237932
C	2.623846	-1.946755	-0.623642
C	-2.287766	1.539510	-0.442053
C	1.856670	1.747797	-0.065746
C	-3.932697	3.713206	0.066795
C	3.220982	-4.500308	1.841796
C	-2.650952	1.849846	0.863990
C	-2.753762	2.316663	-1.489577
C	2.130142	-4.822455	-0.397131
C	-3.472662	2.935509	1.118729
C	-3.576805	3.399968	-1.238953
C	-4.774968	4.926210	0.335309
C	1.871608	-6.935397	-1.413709
C	2.691842	-8.187788	-1.607060
H	4.081821	-3.992512	-0.066370
H	0.027726	-1.566564	-0.801938
H	-0.054950	2.680561	-0.164752
H	2.370875	2.674281	0.142631
H	3.895281	-3.865400	2.414471
H	3.625205	-5.510462	1.842407
H	2.252874	-4.512665	2.341918
H	-2.470597	2.060954	-2.501927
H	-3.744363	3.157379	2.141025
H	-3.934254	3.994256	-2.068467
H	1.591242	-6.495125	-2.372846
H	0.949025	-7.148033	-0.868887
H	2.114562	-8.916271	-2.175803
H	2.958790	-8.644397	-0.654416
H	3.608428	-7.983983	-2.159540

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	1.716205
F2	C29	1.334272
F3	C29	1.337563
F4	C29	1.335405
O5	C14	1.416726
O5	C19	1.327459
O6	C15	1.355949
O6	C20	1.360630
O7	C30	1.432515
O7	C26	1.325182
O8	C19	1.194019
O9	C26	1.197653
O10	N12	1.208018
O11	N12	1.205463
N12	C16	1.453112
C13	C19	1.499025
C13	C16	1.390605
C13	C17	1.382513
C14	C23	1.519258
C14	C26	1.522951
C14	H32	1.093960
C15	C17	1.389801
C15	C18	1.389913
C16	C21	1.384358
C17	H33	1.082984
C18	C21	1.380529
C18	H34	1.081207
C20	C24	1.390669
C20	C25	1.385072
C21	H35	1.079908
C22	C27	1.386726
C22	C29	1.500966
C22	C28	1.389156
C23	H37	1.088029
C23	H38	1.089728
C23	H36	1.088919
C24	C27	1.385194
C25	H39	1.081860
C25	C28	1.383388
C27	H40	1.080804
C28	H41	1.081222
C30	C31	1.509520
C30	H43	1.092339
C30	H42	1.091965
C31	H45	1.089625
C31	H46	1.089450
C31	H44	1.089683

Total SCF energy

	Value	Units
Total Energy	-2074.24361337	Eh
Nuclear Repulsion	3205.19477830	Eh
Electronic Energy	-5279.43839167	Eh
One Electron Energy	-9223.52449637	Eh
Two Electron Energy	3944.08610470	Eh
Potential Energy	-4141.85118728	Eh
Kinetic Energy	2067.60757391	Eh
Virial Ratio	2.00320953
Dispersion correction	-0.022889664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.80318	-34.81961	-1.01643
y	-57.56321	56.62816	-0.93505
z	-8.62341	8.69528	0.07187
μ [Debye]			3.51524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24361337	Eh
Final Single Point Energy	-2074.26650304
Nuclear Repulsion	3205.1947783	Eh
Dispersion correction	-0.022889664	Eh

Report data

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