lactofen_CONF243_gas

Title:	lactofen_CONF243_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363410
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_CONF243_gas
Cl	-0.488908	2.943169	-1.866824
F	-5.472583	1.359655	-0.818305
F	-4.591407	-0.595532	-0.856073
F	-5.381170	0.188345	0.986967
O	2.403760	-2.215379	0.376810
O	0.377932	2.701464	0.935667
O	-0.141043	-2.426831	-0.051958
O	2.296789	-1.635886	-1.789112
O	-0.000942	-4.509880	-0.869494
O	5.038422	-1.148317	-0.548082
O	6.109421	0.691705	-0.318271
N	5.096971	0.037475	-0.324344
C	2.646576	0.036355	-0.137287
C	1.958335	-3.530739	0.076639
C	1.496415	2.014240	0.592691
C	3.847601	0.717501	-0.027107
C	1.467707	0.692302	0.179038
C	2.705094	2.695510	0.696172
C	2.480928	-1.366415	-0.640436
C	-0.842781	2.154970	0.680426
C	3.878689	2.043394	0.386123
C	-3.364946	1.107599	0.189464
C	2.138034	-4.364680	1.332821
C	-1.386950	2.215546	-0.600909
C	-1.561813	1.567407	1.705532
C	0.498562	-3.549007	-0.358261
C	-2.646004	1.696225	-0.844528
C	-2.823638	1.045967	1.464960
C	-4.711297	0.517190	-0.117902
C	-1.531110	-2.329115	-0.389843
C	-2.412433	-2.949431	0.671205
H	2.543568	-3.958603	-0.741406
H	0.534169	0.152022	0.104764
H	2.717267	3.727992	1.016708
H	4.822340	2.562930	0.464480
H	3.187255	-4.385446	1.623271
H	1.816341	-5.387220	1.146238
H	1.557856	-3.964372	2.164051
H	-1.130698	1.527770	2.696864
H	-3.053425	1.758774	-1.844872
H	-3.370659	0.594643	2.280005
H	-1.713019	-2.777984	-1.366808
H	-1.720044	-1.258966	-0.470040
H	-2.222131	-2.509115	1.650252
H	-2.265404	-4.025995	0.737121
H	-3.458070	-2.771838	0.422628

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	1.714192
F2	C29	1.334117
F3	C29	1.340679
F4	C29	1.333268
O5	C14	1.420802
O5	C19	1.327209
O6	C15	1.356803
O6	C20	1.361596
O7	C30	1.433876
O7	C26	1.327477
O8	C19	1.194143
O9	C26	1.197556
O10	N12	1.208135
O11	N12	1.205450
N12	C16	1.453173
C13	C16	1.385121
C13	C17	1.385662
C13	C19	1.499454
C14	C23	1.518467
C14	C26	1.523289
C14	H32	1.093052
C15	C18	1.391309
C15	C17	1.385443
C16	C21	1.389143
C17	H33	1.081162
C18	C21	1.377937
C18	H34	1.081162
C20	C25	1.383141
C20	C24	1.393416
C21	H35	1.080062
C22	C29	1.501905
C22	C28	1.386976
C22	C27	1.390143
C23	H36	1.088879
C23	H38	1.089861
C23	H37	1.088066
C24	C27	1.383568
C25	H39	1.081744
C25	C28	1.386354
C27	H40	1.081939
C28	H41	1.080381
C30	H42	1.090429
C30	H43	1.089654
C30	C31	1.512397
C31	H44	1.090241
C31	H45	1.088555
C31	H46	1.089351

Total SCF energy

	Value	Units
Total Energy	-2074.24026295	Eh
Nuclear Repulsion	3462.71000122	Eh
Electronic Energy	-5536.95026417	Eh
One Electron Energy	-9737.44249358	Eh
Two Electron Energy	4200.49222941	Eh
Potential Energy	-4141.84426536	Eh
Kinetic Energy	2067.60400241	Eh
Virial Ratio	2.00320964
Dispersion correction	-0.028167609	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.75292	-14.04450	-1.29159
y	-23.74849	24.93069	1.18220
z	13.50571	-11.70280	1.80291
μ [Debye]			6.38811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24026295	Eh
Final Single Point Energy	-2074.26843056
Nuclear Repulsion	3462.71000122	Eh
Dispersion correction	-0.028167609	Eh

Report data

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