lactofen_CONF474_gas

Title:	lactofen_CONF474_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363365
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_CONF474_gas
Cl	-0.477665	3.366426	-1.499957
F	-5.412424	1.723727	-1.417164
F	-5.236874	-0.068725	-0.237892
F	-5.925545	1.749528	0.674353
O	2.734766	-2.300239	-0.067625
O	0.200263	2.599492	1.266689
O	0.430387	-3.475576	0.238264
O	1.533591	-1.511059	-1.788433
O	0.925566	-5.159035	-1.160115
O	5.834469	0.210954	0.306146
O	4.754333	-0.823811	-1.227580
N	4.822445	-0.072655	-0.284903
C	2.357361	-0.005393	-0.146569
C	2.650845	-3.623641	-0.580879
C	1.282617	1.891934	0.862379
C	3.588856	0.561596	0.152464
C	1.199611	0.671664	0.205481
C	2.520400	2.445468	1.168965
C	2.178765	-1.342217	-0.796101
C	-1.049261	2.233574	0.871055
C	3.672147	1.777795	0.813000
C	-3.648948	1.609673	0.141585
C	3.563508	-4.491889	0.266524
C	-1.514429	2.558573	-0.397379
C	-1.884692	1.587432	1.768458
C	1.231542	-4.170108	-0.555967
C	-2.815036	2.246130	-0.763040
C	-3.182892	1.280056	1.408967
C	-5.062198	1.256708	-0.219374
C	-0.931475	-3.902325	0.351960
C	-1.094583	-5.020591	1.358759
H	2.983592	-3.643856	-1.622171
H	0.241657	0.226177	-0.028811
H	2.571380	3.399697	1.674737
H	4.637406	2.209041	1.034823
H	3.249383	-4.503589	1.310004
H	4.585927	-4.120595	0.216987
H	3.552811	-5.512864	-0.109441
H	-1.512041	1.344654	2.754503
H	-3.158003	2.511994	-1.752699
H	-3.826871	0.785135	2.123163
H	-1.315867	-4.195542	-0.625859
H	-1.471528	-3.012233	0.673415
H	-0.692345	-4.739567	2.331969
H	-0.605014	-5.934458	1.027486
H	-2.154842	-5.240262	1.488129

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	1.715571
F2	C29	1.332466
F3	C29	1.337022
F4	C29	1.336783
O5	C19	1.325753
O5	C14	1.421923
O6	C20	1.360784
O6	C15	1.354841
O7	C26	1.324774
O7	C30	1.431681
O8	C19	1.195609
O9	C26	1.198579
O10	N12	1.205805
O11	N12	1.207276
N12	C16	1.454409
C13	C16	1.388336
C13	C17	1.386626
C13	C19	1.496959
C14	C26	1.521075
C14	H32	1.093352
C14	C23	1.518190
C15	C18	1.390144
C15	C17	1.388331
C16	C21	1.386501
C17	H33	1.082140
C18	C21	1.378049
C18	H34	1.081183
C20	C25	1.385921
C20	C24	1.389579
C21	H35	1.080233
C22	C28	1.390005
C22	C27	1.385220
C22	C29	1.500717
C23	H38	1.088051
C23	H37	1.088877
C23	H36	1.089799
C24	C27	1.386689
C25	C28	1.381679
C25	H39	1.081709
C27	H40	1.080618
C28	H41	1.081541
C30	H43	1.089612
C30	H42	1.090809
C30	C31	1.513528
C31	H44	1.089912
C31	H45	1.088381
C31	H46	1.090477

Total SCF energy

	Value	Units
Total Energy	-2074.24154840	Eh
Nuclear Repulsion	3344.83702603	Eh
Electronic Energy	-5419.07857443	Eh
One Electron Energy	-9502.16673476	Eh
Two Electron Energy	4083.08816033	Eh
Potential Energy	-4141.85487684	Eh
Kinetic Energy	2067.61332844	Eh
Virial Ratio	2.00320573
Dispersion correction	-0.024249287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.99487	-22.85818	-0.86330
y	-35.40916	36.22710	0.81794
z	13.45389	-11.56890	1.88499
μ [Debye]			5.66514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.2415484	Eh
Final Single Point Energy	-2074.26579769
Nuclear Repulsion	3344.83702603	Eh
Dispersion correction	-0.024249287	Eh

Report data

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