lactofen_CONF92_gas

Title:	lactofen_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363341
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_CONF92_gas
Cl	-0.485668	2.638767	2.179256
F	-5.528836	1.566699	1.474301
F	-5.917902	1.615950	-0.642084
F	-5.178922	-0.183718	0.273923
O	2.543804	-2.097370	-0.852994
O	0.186396	2.878263	-0.698657
O	0.041966	-2.908017	-0.782413
O	1.826914	-1.860786	1.262957
O	0.588359	-4.954109	-0.058809
O	4.799022	-1.104350	0.594743
O	5.903662	0.616322	-0.038160
N	4.874841	0.028359	0.181994
C	2.418678	0.058562	-0.005736
C	2.335310	-3.508201	-0.830027
C	1.288030	2.127735	-0.458734
C	3.628609	0.735327	-0.056630
C	1.243090	0.764210	-0.208757
C	2.504784	2.799176	-0.507478
C	2.266681	-1.412280	0.246468
C	-1.057826	2.393145	-0.441536
C	3.673506	2.100000	-0.307634
C	-3.670429	1.594340	0.033978
C	3.350934	-4.254444	0.014022
C	-1.521444	2.263210	0.864340
C	-1.898956	2.101404	-1.502502
C	0.897153	-3.876584	-0.479796
C	-2.825925	1.862355	1.100803
C	-3.204630	1.708454	-1.269217
C	-5.081172	1.151414	0.288380
C	-1.336239	-3.128790	-0.466475
C	-2.070559	-1.824109	-0.659621
H	2.474510	-3.793541	-1.877595
H	0.300289	0.233282	-0.182154
H	2.523712	3.863853	-0.694581
H	4.622483	2.614547	-0.337000
H	3.269591	-5.321794	-0.180269
H	3.204634	-4.092010	1.078457
H	4.357604	-3.937667	-0.253246
H	-1.527604	2.209023	-2.512788
H	-3.169860	1.781333	2.122442
H	-3.852202	1.502003	-2.109971
H	-1.428667	-3.480685	0.562511
H	-1.739371	-3.908277	-1.117238
H	-3.131330	-1.965731	-0.458258
H	-1.971123	-1.450852	-1.678689
H	-1.710017	-1.057677	0.027576

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	1.715482
F2	C29	1.333894
F3	C29	1.334794
F4	C29	1.338784
O5	C14	1.426338
O5	C19	1.324750
O6	C20	1.359978
O6	C15	1.354420
O7	C30	1.431086
O7	C26	1.327043
O8	C19	1.194907
O9	C26	1.197349
O10	N12	1.207949
O11	N12	1.205256
N12	C16	1.452529
C13	C17	1.386061
C13	C16	1.387276
C13	C19	1.500029
C14	H32	1.094621
C14	C26	1.525340
C14	C23	1.516835
C15	C17	1.386978
C15	C18	1.390575
C16	C21	1.388291
C17	H33	1.082343
C18	H34	1.081158
C18	C21	1.376480
C20	C24	1.391811
C20	C25	1.385013
C21	H35	1.079897
C22	C27	1.386771
C22	C28	1.388635
C22	C29	1.500366
C23	H36	1.087935
C23	H37	1.086651
C23	H38	1.088653
C24	C27	1.385016
C25	H39	1.081740
C25	C28	1.383335
C27	H40	1.081019
C28	H41	1.081128
C30	H42	1.091414
C30	H43	1.092524
C30	C31	1.509544
C31	H45	1.089820
C31	H44	1.088962
C31	H46	1.090710

Total SCF energy

	Value	Units
Total Energy	-2074.23892408	Eh
Nuclear Repulsion	3427.20455293	Eh
Electronic Energy	-5501.44347701	Eh
One Electron Energy	-9666.81616494	Eh
Two Electron Energy	4165.37268794	Eh
Potential Energy	-4141.85701520	Eh
Kinetic Energy	2067.61809111	Eh
Virial Ratio	2.00320215
Dispersion correction	-0.027890887	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.33868	-19.43565	-1.09697
y	-22.81346	24.24035	1.42689
z	-11.71145	10.28466	-1.42679
μ [Debye]			5.83789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.23892408	Eh
Final Single Point Energy	-2074.26681497
Nuclear Repulsion	3427.20455293	Eh
Dispersion correction	-0.027890887	Eh

Report data

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