lactofen_CONF261_gas

Title:	lactofen_CONF261_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363401
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_CONF261_gas
Cl	-1.671684	1.306203	-2.209943
F	-5.815759	4.561590	-0.843647
F	-5.199718	5.375895	1.051449
F	-4.097875	5.846482	-0.739683
O	2.937357	-2.684284	0.908334
O	-1.467869	0.344112	0.577223
O	2.444767	-6.065313	-0.023883
O	2.661625	-2.467889	-1.307899
O	0.968929	-4.441393	0.419709
O	4.649640	-0.509300	-0.043474
O	4.606413	1.617322	0.184139
N	4.071563	0.539287	0.114422
C	1.950177	-0.719963	0.128442
C	3.327335	-4.036068	0.738022
C	-0.120150	0.450080	0.460475
C	2.623924	0.491448	0.233724
C	0.572329	-0.734381	0.248209
C	0.558008	1.658414	0.567046
C	2.592905	-2.034114	-0.197349
C	-2.237702	1.454224	0.420212
C	1.933509	1.671888	0.453865
C	-3.868858	3.676445	0.114210
C	3.915569	-4.514724	2.054056
C	-2.430925	2.011323	-0.843354
C	-2.868524	2.008958	1.518629
C	2.094830	-4.845645	0.354180
C	-3.242244	3.119668	-0.993602
C	-3.689559	3.115920	1.369061
C	-4.750371	4.871352	-0.098171
C	1.397027	-6.972444	-0.388504
C	2.035859	-8.288026	-0.762007
H	4.074977	-4.124388	-0.055459
H	0.030232	-1.668181	0.167913
H	0.030231	2.586529	0.738939
H	2.469905	2.605433	0.536717
H	4.258542	-5.543142	1.959380
H	3.184640	-4.465085	2.860743
H	4.770508	-3.897598	2.326131
H	-2.718276	1.562978	2.492729
H	-3.378238	3.539030	-1.981628
H	-4.173314	3.533863	2.239900
H	0.829948	-6.556938	-1.223800
H	0.706471	-7.093065	0.449088
H	1.262231	-8.999449	-1.049540
H	2.588191	-8.716902	0.073713
H	2.717499	-8.177419	-1.604382

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	1.714995
F2	C29	1.336689
F3	C29	1.333455
F4	C29	1.337224
O5	C19	1.328120
O5	C14	1.417183
O6	C20	1.360016
O6	C15	1.356910
O7	C30	1.433037
O7	C26	1.324001
O8	C19	1.194238
O9	C26	1.198068
O10	N12	1.207741
O11	N12	1.205440
N12	C16	1.453334
C13	C19	1.498743
C13	C16	1.390157
C13	C17	1.383119
C14	C23	1.518906
C14	C26	1.523751
C14	H32	1.093792
C15	C18	1.389722
C15	C17	1.388356
C16	C21	1.385126
C17	H33	1.082728
C18	H34	1.081431
C18	C21	1.380215
C20	C25	1.382818
C20	C24	1.394379
C21	H35	1.079857
C22	C29	1.499991
C22	C28	1.385997
C22	C27	1.389206
C23	H38	1.088940
C23	H36	1.088227
C23	H37	1.089709
C24	C27	1.381753
C25	C28	1.386302
C25	H39	1.081824
C27	H40	1.081922
C28	H41	1.080304
C30	C31	1.509426
C30	H42	1.091762
C30	H43	1.092235
C31	H44	1.089632
C31	H45	1.089694
C31	H46	1.089249

Total SCF energy

	Value	Units
Total Energy	-2074.24317480	Eh
Nuclear Repulsion	3211.63742003	Eh
Electronic Energy	-5285.88059483	Eh
One Electron Energy	-9236.51422944	Eh
Two Electron Energy	3950.63363461	Eh
Potential Energy	-4141.85969104	Eh
Kinetic Energy	2067.61651624	Eh
Virial Ratio	2.00320497
Dispersion correction	-0.022994397	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.27801	-33.17007	-0.89205
y	-58.95573	57.89174	-1.06399
z	10.97237	-9.83453	1.13784
μ [Debye]			4.56287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.2431748	Eh
Final Single Point Energy	-2074.26616919
Nuclear Repulsion	3211.63742003	Eh
Dispersion correction	-0.022994397	Eh

Report data

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