lactofen_CONF157_gas

Title:	lactofen_CONF157_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363455
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_CONF157_gas
Cl	-0.628183	2.391675	2.569310
F	-5.327494	0.860166	0.963350
F	-5.541715	1.731433	-0.995243
F	-4.797509	-0.272651	-0.788847
O	2.253449	-2.020285	0.583717
O	0.477082	2.997376	-0.077980
O	0.017600	-4.583953	-0.385106
O	2.420796	-1.908764	-1.652120
O	-0.294805	-2.373844	-0.169129
O	5.021742	-1.249480	-0.300259
O	6.138918	0.551822	-0.600329
N	5.109569	-0.051492	-0.430044
C	2.654567	0.068646	-0.359647
C	1.801326	-3.360040	0.502943
C	1.563921	2.195885	-0.164795
C	3.879390	0.716745	-0.358884
C	1.489184	0.813162	-0.253586
C	2.797525	2.841408	-0.169522
C	2.474026	-1.403338	-0.571118
C	-0.771328	2.454725	-0.114232
C	3.953355	2.100101	-0.265238
C	-3.360617	1.474372	-0.175922
C	1.825930	-3.934164	1.909285
C	-1.429378	2.154044	1.070520
C	-1.403635	2.245836	-1.329765
C	0.387297	-3.354394	-0.063703
C	-2.728619	1.670616	1.040822
C	-2.694723	1.756343	-1.363122
C	-4.763415	0.946683	-0.242130
C	-1.307067	-4.779606	-0.895652
C	-2.336332	-4.866625	0.209706
H	2.450132	-3.948506	-0.151889
H	0.537085	0.297114	-0.250585
H	2.839270	3.919205	-0.094153
H	4.914195	2.593130	-0.265337
H	2.838548	-3.898371	2.308117
H	1.504098	-4.973553	1.897413
H	1.172460	-3.375514	2.578887
H	-0.878477	2.478802	-2.246546
H	-3.226890	1.452660	1.974481
H	-3.177664	1.602250	-2.318480
H	-1.251227	-5.717627	-1.446161
H	-1.555410	-3.985820	-1.601336
H	-2.087315	-5.652130	0.922965
H	-3.309142	-5.104944	-0.220861
H	-2.434489	-3.923899	0.745181

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	1.716028
F2	C29	1.333736
F3	C29	1.337446
F4	C29	1.336726
O5	C14	1.416292
O5	C19	1.327751
O6	C15	1.353198
O6	C20	1.361731
O7	C26	1.323552
O7	C30	1.433067
O8	C19	1.194510
O9	C26	1.199106
O10	N12	1.208194
O11	N12	1.205215
N12	C16	1.452099
C13	C17	1.386965
C13	C16	1.385722
C13	C19	1.498016
C14	C26	1.523351
C14	C23	1.519217
C14	H32	1.093639
C15	C18	1.392301
C15	C17	1.387585
C16	C21	1.388494
C17	H33	1.082962
C18	H34	1.081235
C18	C21	1.376459
C20	C24	1.388192
C20	C25	1.385990
C21	H35	1.079950
C22	C29	1.500227
C22	C27	1.385063
C22	C28	1.390096
C23	H36	1.088918
C23	H38	1.089715
C23	H37	1.088139
C24	C27	1.386583
C25	C28	1.381168
C25	H39	1.081920
C27	H40	1.080508
C28	H41	1.081520
C30	H42	1.089065
C30	H43	1.090761
C30	C31	1.512870
C31	H45	1.090203
C31	H44	1.089847
C31	H46	1.088623

Total SCF energy

	Value	Units
Total Energy	-2074.24377293	Eh
Nuclear Repulsion	3369.44056411	Eh
Electronic Energy	-5443.68433704	Eh
One Electron Energy	-9552.22531418	Eh
Two Electron Energy	4108.54097715	Eh
Potential Energy	-4141.86240710	Eh
Kinetic Energy	2067.61863417	Eh
Virial Ratio	2.00320424
Dispersion correction	-0.024148606	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.38859	-14.67098	-1.28240
y	-31.08775	31.03301	-0.05474
z	-1.24048	1.63914	0.39866
μ [Debye]			3.41630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24377293	Eh
Final Single Point Energy	-2074.26792153
Nuclear Repulsion	3369.44056411	Eh
Dispersion correction	-0.024148606	Eh

Report data

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