lactofen_CONF155_gas

Title:	lactofen_CONF155_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363457
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_CONF155_gas
Cl	-0.688270	1.655762	-2.652462
F	-5.664659	1.553053	0.935464
F	-5.274138	0.175378	-0.673419
F	-4.634249	-0.294245	1.325018
O	2.263622	-1.928768	-0.372162
O	0.275518	3.111965	-0.271965
O	-0.299441	-2.272017	0.043507
O	1.964297	-1.555474	1.822698
O	-0.025666	-4.355268	0.825218
O	4.824486	-1.034954	0.682356
O	5.967350	0.695639	0.151390
N	4.926355	0.122978	0.352743
C	2.472631	0.255451	0.373372
C	1.823272	-3.279764	-0.257452
C	1.377190	2.338158	-0.107443
C	3.696250	0.878599	0.192946
C	1.310714	0.995450	0.230197
C	2.609274	2.959961	-0.285149
C	2.258333	-1.186042	0.724774
C	-0.951136	2.539064	-0.124338
C	3.766171	2.228209	-0.130184
C	-3.443654	1.375004	0.204259
C	2.799461	-4.181604	0.473272
C	-1.530897	1.827450	-1.168483
C	-1.626652	2.676809	1.077370
C	0.404117	-3.370453	0.297483
C	-2.778446	1.244443	-1.004308
C	-2.871113	2.099572	1.243307
C	-4.763746	0.702595	0.438570
C	-1.654632	-2.218152	0.504355
C	-2.612869	-2.828578	-0.493818
H	1.760285	-3.605435	-1.300622
H	0.360529	0.501148	0.378123
H	2.652192	4.009415	-0.541789
H	4.727042	2.703730	-0.260684
H	3.801690	-4.039827	0.071313
H	2.518653	-5.221724	0.320008
H	2.821253	-3.990397	1.542590
H	-1.165108	3.235055	1.880852
H	-3.208906	0.689784	-1.826061
H	-3.383974	2.210492	2.189040
H	-1.860944	-1.156011	0.635162
H	-1.740986	-2.699925	1.478785
H	-3.636641	-2.688109	-0.146953
H	-2.444662	-3.898123	-0.608641
H	-2.522445	-2.354247	-1.471417

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	1.715136
F2	C29	1.334851
F3	C29	1.332283
F4	C29	1.340242
O5	C14	1.425572
O5	C19	1.324741
O6	C15	1.356291
O6	C20	1.361870
O7	C30	1.432419
O7	C26	1.328932
O8	C19	1.195146
O9	C26	1.197112
O10	N12	1.208234
O11	N12	1.205054
N12	C16	1.452466
C13	C16	1.384959
C13	C17	1.384972
C13	C19	1.499103
C14	C26	1.526492
C14	H32	1.094638
C14	C23	1.516647
C15	C18	1.391492
C15	C17	1.386104
C16	C21	1.389514
C17	H33	1.081235
C18	H34	1.081231
C18	C21	1.377638
C20	C24	1.390236
C20	C25	1.385423
C21	H35	1.080011
C22	C29	1.499893
C22	C27	1.385706
C22	C28	1.390116
C23	H37	1.088206
C23	H38	1.086497
C23	H36	1.089098
C24	C27	1.386805
C25	C28	1.381818
C25	H39	1.081779
C27	H40	1.080842
C28	H41	1.081545
C30	H43	1.090448
C30	H42	1.089871
C30	C31	1.512345
C31	H46	1.090351
C31	H45	1.088763
C31	H44	1.090026

Total SCF energy

	Value	Units
Total Energy	-2074.23774652	Eh
Nuclear Repulsion	3479.37709001	Eh
Electronic Energy	-5553.61483652	Eh
One Electron Energy	-9771.00244317	Eh
Two Electron Energy	4217.38760665	Eh
Potential Energy	-4141.85785110	Eh
Kinetic Energy	2067.62010459	Eh
Virial Ratio	2.00320061
Dispersion correction	-0.028534506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.57155	-15.76368	-1.19214
y	-19.27225	20.85108	1.57883
z	3.98520	-4.73511	-0.74992
μ [Debye]			5.37773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.23774652	Eh
Final Single Point Energy	-2074.26628102
Nuclear Repulsion	3479.37709001	Eh
Dispersion correction	-0.028534506	Eh

Report data

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