lactofen_CONF11_gas

Title:	lactofen_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363477
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_CONF11_gas
Cl	-0.453061	2.417435	2.473908
F	-5.404334	1.151989	0.905907
F	-5.270937	0.691589	-1.195495
F	-4.421414	-0.644865	0.260593
O	1.998554	-1.768189	0.516118
O	0.391649	3.227139	-0.224778
O	-0.419825	-4.152852	-0.497063
O	2.432013	-1.687585	-1.686811
O	-0.481274	-1.914014	-0.471395
O	4.914112	-1.040980	-0.116830
O	6.071878	0.743863	-0.359722
N	5.025772	0.153514	-0.258337
C	2.575324	0.294689	-0.382446
C	1.452984	-3.069756	0.397456
C	1.489089	2.430680	-0.246925
C	3.801396	0.933496	-0.291440
C	1.413874	1.049746	-0.355411
C	2.723083	3.068350	-0.169136
C	2.378310	-1.173112	-0.610840
C	-0.832332	2.629528	-0.182109
C	3.877495	2.316495	-0.191295
C	-3.301284	1.379510	-0.107332
C	1.365287	-3.655088	1.796672
C	-1.354839	2.191884	1.031936
C	-1.554248	2.454735	-1.347624
C	0.076340	-2.951832	-0.246924
C	-2.588256	1.569641	1.069379
C	-2.790856	1.831185	-1.313826
C	-4.606991	0.646213	-0.039840
C	-1.727716	-4.233263	-1.080106
C	-2.828886	-4.033483	-0.061349
H	2.086857	-3.701402	-0.231779
H	0.462159	0.539556	-0.427892
H	2.768779	4.145141	-0.082461
H	4.839744	2.801701	-0.120231
H	2.356713	-3.691485	2.245326
H	0.973919	-4.669373	1.758709
H	0.719749	-3.057054	2.439511
H	-1.137680	2.800988	-2.283949
H	-2.976473	1.229809	2.020137
H	-3.337146	1.693415	-2.235378
H	-1.772111	-5.234902	-1.504987
H	-1.814847	-3.514316	-1.896256
H	-2.842446	-3.017986	0.328739
H	-2.730354	-4.730485	0.770747
H	-3.794056	-4.216959	-0.534366

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	1.715622
F2	C29	1.336414
F3	C29	1.333575
F4	C29	1.338500
O5	C14	1.416264
O5	C19	1.329799
O6	C15	1.356175
O6	C20	1.362751
O7	C26	1.323328
O7	C30	1.434219
O8	C19	1.193851
O9	C26	1.199328
O10	N12	1.208018
O11	N12	1.205458
N12	C16	1.452090
C13	C16	1.385500
C13	C17	1.385571
C13	C19	1.498472
C14	C26	1.524559
C14	C23	1.519246
C14	H32	1.093942
C15	C17	1.387229
C15	C18	1.391192
C16	C21	1.388707
C17	H33	1.082270
C18	C21	1.377840
C18	H34	1.081240
C20	C25	1.382078
C20	C24	1.392283
C21	H35	1.079999
C22	C27	1.388959
C22	C28	1.385704
C22	C29	1.499050
C23	H36	1.088825
C23	H38	1.089773
C23	H37	1.087835
C24	C27	1.381993
C25	H39	1.081723
C25	C28	1.385336
C27	H40	1.081730
C28	H41	1.080126
C30	H42	1.088933
C30	H43	1.091136
C30	C31	1.513391
C31	H44	1.087928
C31	H45	1.089910
C31	H46	1.090395

Total SCF energy

	Value	Units
Total Energy	-2074.24334529	Eh
Nuclear Repulsion	3431.97894538	Eh
Electronic Energy	-5506.22229067	Eh
One Electron Energy	-9677.31694317	Eh
Two Electron Energy	4171.09465251	Eh
Potential Energy	-4141.86513110	Eh
Kinetic Energy	2067.62178581	Eh
Virial Ratio	2.00320250
Dispersion correction	-0.025458750	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.14769	-10.71780	-1.57011
y	-26.25498	26.33024	0.07525
z	-3.33169	3.60674	0.27506
μ [Debye]			4.05620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24334529	Eh
Final Single Point Energy	-2074.26880404
Nuclear Repulsion	3431.97894538	Eh
Dispersion correction	-0.025458750	Eh

Report data

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