lactofen_CONF359_gas

Title:	lactofen_CONF359_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363382
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_CONF359_gas
Cl	-1.972448	1.889246	2.790264
F	-3.846137	5.920088	-0.813669
F	-5.393762	4.676791	-1.634999
F	-5.387363	5.142262	0.469540
O	3.081417	-2.554617	0.687940
O	-1.286408	0.395204	0.364180
O	2.611960	-5.965312	-0.131102
O	2.909580	-2.452367	-1.546737
O	1.126496	-4.329423	0.225106
O	4.806403	-0.368860	-0.483290
O	4.639576	1.699745	-1.009824
N	4.173464	0.644711	-0.659095
C	2.114739	-0.642925	-0.239105
C	3.472290	-3.914657	0.604883
C	0.039823	0.514430	0.108062
C	2.742779	0.584387	-0.414219
C	0.758578	-0.672678	0.030623
C	0.672864	1.739096	-0.072082
C	2.781206	-1.965738	-0.462950
C	-2.092509	1.468059	0.138235
C	2.028937	1.767238	-0.330986
C	-3.760096	3.634351	-0.312233
C	3.989640	-4.327447	1.971580
C	-2.508863	2.258556	1.202576
C	-2.516386	1.761197	-1.147702
C	2.253736	-4.736061	0.203012
C	-3.346915	3.339422	0.978804
C	-3.348256	2.841446	-1.375491
C	-4.605908	4.846142	-0.570966
C	1.571416	-6.875961	-0.509345
C	2.216594	-8.193231	-0.864870
H	4.257705	-4.045491	-0.144867
H	0.251766	-1.620477	0.163198
H	0.127699	2.670381	-0.006863
H	2.531228	2.714031	-0.463855
H	3.222063	-4.221127	2.737624
H	4.841931	-3.709584	2.250270
H	4.317913	-5.364876	1.950745
H	-2.193442	1.133707	-1.967917
H	-3.661850	3.941466	1.819900
H	-3.671610	3.055130	-2.384428
H	1.019171	-6.465617	-1.357121
H	0.866128	-6.991751	0.316650
H	1.447086	-8.905313	-1.162134
H	2.754458	-8.618683	-0.018069
H	2.912140	-8.087010	-1.696494

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	1.716066
F2	C29	1.337728
F3	C29	1.334751
F4	C29	1.334546
O5	C19	1.327197
O5	C14	1.417529
O6	C15	1.355987
O6	C20	1.360834
O7	C30	1.433555
O7	C26	1.323259
O8	C19	1.194940
O9	C26	1.198546
O10	N12	1.207827
O11	N12	1.205557
N12	C16	1.452743
C13	C19	1.498038
C13	C16	1.389746
C13	C17	1.383044
C14	C23	1.518521
C14	C26	1.523509
C14	H32	1.093672
C15	C18	1.390324
C15	C17	1.389903
C16	C21	1.384065
C17	H33	1.082939
C18	H34	1.081087
C18	C21	1.380854
C20	C25	1.385365
C20	C24	1.389625
C21	H35	1.079985
C22	C27	1.387256
C22	C28	1.388823
C22	C29	1.500259
C23	H37	1.088955
C23	H38	1.088327
C23	H36	1.089634
C24	C27	1.385885
C25	H39	1.082030
C25	C28	1.382329
C27	H40	1.081242
C28	H41	1.080820
C30	C31	1.509256
C30	H42	1.091825
C30	H43	1.092294
C31	H44	1.089756
C31	H45	1.089669
C31	H46	1.089342

Total SCF energy

	Value	Units
Total Energy	-2074.24323105	Eh
Nuclear Repulsion	3193.94376894	Eh
Electronic Energy	-5268.18699999	Eh
One Electron Energy	-9200.97516830	Eh
Two Electron Energy	3932.78816832	Eh
Potential Energy	-4141.85792349	Eh
Kinetic Energy	2067.61469244	Eh
Virial Ratio	2.00320589
Dispersion correction	-0.022762354	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.34032	-34.20977	-0.86944
y	-59.81942	58.64822	-1.17120
z	-2.10631	2.58177	0.47546
μ [Debye]			3.89957

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24323105	Eh
Final Single Point Energy	-2074.2659934
Nuclear Repulsion	3193.94376894	Eh
Dispersion correction	-0.022762354	Eh

Report data

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