lactofen_CONF123_gas

Title:	lactofen_CONF123_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363467
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_CONF123_gas
Cl	-0.463652	2.585842	-2.410926
F	-5.085034	0.152717	0.869510
F	-5.721388	2.077808	0.154981
F	-5.113480	0.561985	-1.245758
O	2.200083	-1.864298	1.029933
O	0.381099	3.140201	0.361733
O	-0.119637	-4.439420	0.301021
O	2.271241	-1.782480	-1.212632
O	-0.379994	-2.218368	0.407233
O	4.919935	-1.109585	0.071012
O	6.047237	0.697484	-0.141096
N	5.012526	0.091987	-0.015776
C	2.556568	0.212585	0.047165
C	1.744684	-3.204263	0.991826
C	1.468432	2.341516	0.243277
C	3.782185	0.860277	0.051684
C	1.392825	0.959097	0.151340
C	2.701495	2.986407	0.239639
C	2.370642	-1.262510	-0.142552
C	-0.865132	2.604111	0.249686
C	3.856712	2.243687	0.145338
C	-3.434845	1.594983	0.041632
C	1.873938	-3.768200	2.396760
C	-1.400973	2.314528	-0.999707
C	-1.616735	2.384897	1.391984
C	0.294825	-3.202405	0.524084
C	-2.687187	1.811326	-1.104478
C	-2.901437	1.885433	1.290979
C	-4.843213	1.090405	-0.051035
C	-1.476053	-4.616002	-0.127514
C	-1.704569	-6.093065	-0.335363
H	2.344767	-3.797739	0.295849
H	0.440369	0.443669	0.159341
H	2.743969	4.064358	0.312565
H	4.817853	2.736068	0.146979
H	2.912509	-3.721316	2.720765
H	1.560320	-4.809848	2.416014
H	1.266603	-3.209213	3.108335
H	-1.187125	2.613164	2.358157
H	-3.084315	1.589810	-2.084845
H	-3.476137	1.716834	2.191347
H	-1.642963	-4.056711	-1.050270
H	-2.155411	-4.213505	0.627226
H	-1.559298	-6.655952	0.586323
H	-1.036865	-6.498022	-1.095047
H	-2.728799	-6.258165	-0.669044

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	1.715728
F2	C29	1.336091
F3	C29	1.337385
F4	C29	1.334030
O5	C14	1.415749
O5	C19	1.328894
O6	C15	1.354335
O6	C20	1.361264
O7	C26	1.323534
O7	C30	1.433418
O8	C19	1.193868
O9	C26	1.198901
O10	N12	1.208255
O11	N12	1.205387
N12	C16	1.452088
C13	C17	1.386517
C13	C16	1.386240
C13	C19	1.498822
C14	C26	1.523443
C14	C23	1.519398
C14	H32	1.093937
C15	C18	1.391525
C15	C17	1.387534
C16	C21	1.388578
C17	H33	1.083006
C18	H34	1.081250
C18	C21	1.376609
C20	C25	1.384849
C20	C24	1.389952
C21	H35	1.079923
C22	C29	1.498895
C22	C27	1.385411
C22	C28	1.389156
C23	H36	1.088948
C23	H38	1.089799
C23	H37	1.088006
C24	C27	1.385112
C25	H39	1.081740
C25	C28	1.382073
C27	H40	1.080694
C28	H41	1.081373
C30	H43	1.092320
C30	C31	1.509018
C30	H42	1.091853
C31	H45	1.089467
C31	H46	1.089793
C31	H44	1.089702

Total SCF energy

	Value	Units
Total Energy	-2074.24410512	Eh
Nuclear Repulsion	3358.94619315	Eh
Electronic Energy	-5433.19029826	Eh
One Electron Energy	-9531.34282909	Eh
Two Electron Energy	4098.15253083	Eh
Potential Energy	-4141.86768568	Eh
Kinetic Energy	2067.62358056	Eh
Virial Ratio	2.00320200
Dispersion correction	-0.023796700	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.69478	-15.93653	-1.24175
y	-34.54728	34.39807	-0.14921
z	13.00094	-11.81585	1.18509
μ [Debye]			4.37945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24410512	Eh
Final Single Point Energy	-2074.26790182
Nuclear Repulsion	3358.94619315	Eh
Dispersion correction	-0.023796700	Eh

Report data

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