lactofen_CONF211_gas

Title:	lactofen_CONF211_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363426
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_CONF211_gas
Cl	-0.951222	1.705907	2.667349
F	-5.482340	0.633504	0.245148
F	-5.260561	1.191135	-1.821479
F	-4.499343	-0.698122	-1.127134
O	2.432289	-2.134218	0.337863
O	0.402540	2.818005	0.310510
O	-0.112174	-2.346983	0.068387
O	2.225249	-1.842803	-1.881230
O	-0.108973	-4.581790	-0.102538
O	5.013420	-1.203919	-0.838811
O	6.088121	0.647043	-0.868600
N	5.078791	-0.001004	-0.754336
C	2.637402	0.028420	-0.474577
C	1.974159	-3.475796	0.249986
C	1.513798	2.087850	0.043107
C	3.841686	0.713070	-0.488840
C	1.470648	0.725032	-0.205068
C	2.726923	2.768956	0.033958
C	2.455539	-1.427853	-0.785657
C	-0.816862	2.274594	0.041900
C	3.888593	2.077862	-0.233958
C	-3.325500	1.222268	-0.490557
C	2.360548	-4.175271	1.540666
C	-1.580212	1.738409	1.071753
C	-1.307930	2.271774	-1.253994
C	0.465667	-3.540601	0.041462
C	-2.839925	1.222941	0.808188
C	-2.557710	1.746119	-1.523283
C	-4.652166	0.592483	-0.796667
C	-1.533743	-2.275236	-0.099957
C	-2.251522	-2.408358	1.224218
H	2.438248	-3.986099	-0.598808
H	0.534355	0.185696	-0.185964
H	2.751767	3.831174	0.234354
H	4.834852	2.598205	-0.247698
H	3.441826	-4.154654	1.667299
H	2.039448	-5.213998	1.507022
H	1.902754	-3.698869	2.407394
H	-0.705194	2.688266	-2.050093
H	-3.421534	0.818477	1.625005
H	-2.925095	1.751598	-2.539738
H	-1.869388	-3.030758	-0.810660
H	-1.712511	-1.294538	-0.539508
H	-3.320231	-2.254989	1.073408
H	-1.900707	-1.665117	1.941202
H	-2.117179	-3.399318	1.655697

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	1.715404
F2	C29	1.332760
F3	C29	1.333705
F4	C29	1.340979
O5	C14	1.420365
O5	C19	1.327324
O6	C15	1.356291
O6	C20	1.361759
O7	C30	1.433299
O7	C26	1.326405
O8	C19	1.193942
O9	C26	1.197924
O10	N12	1.207648
O11	N12	1.204893
N12	C16	1.452866
C13	C17	1.385359
C13	C16	1.385370
C13	C19	1.500192
C14	C23	1.518030
C14	H32	1.093727
C14	C26	1.524215
C15	C17	1.385902
C15	C18	1.391280
C16	C21	1.389180
C17	H33	1.080691
C18	H34	1.081241
C18	C21	1.377994
C20	C24	1.389530
C20	C25	1.385820
C21	H35	1.079978
C22	C27	1.386550
C22	C28	1.389404
C22	C29	1.500125
C23	H36	1.088863
C23	H38	1.089840
C23	H37	1.087746
C24	C27	1.386380
C25	C28	1.382310
C25	H39	1.081910
C27	H40	1.081226
C28	H41	1.080825
C30	C31	1.512074
C30	H42	1.090215
C30	H43	1.089464
C31	H46	1.089139
C31	H44	1.090140
C31	H45	1.090662

Total SCF energy

	Value	Units
Total Energy	-2074.23995828	Eh
Nuclear Repulsion	3468.30466486	Eh
Electronic Energy	-5542.54462315	Eh
One Electron Energy	-9748.55668934	Eh
Two Electron Energy	4206.01206619	Eh
Potential Energy	-4141.86223029	Eh
Kinetic Energy	2067.62227201	Eh
Virial Ratio	2.00320063
Dispersion correction	-0.028610170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.92795	-16.04104	-1.11309
y	-18.21397	19.79297	1.57900
z	4.25005	-3.45590	0.79415
μ [Debye]			5.30918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.23995828	Eh
Final Single Point Energy	-2074.26856845
Nuclear Repulsion	3468.30466486	Eh
Dispersion correction	-0.028610170	Eh

Report data

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