lactofen_CONF228_gas

Title:	lactofen_CONF228_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363414
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_CONF228_gas
Cl	-0.660988	2.207506	-2.479898
F	-4.688615	-0.832975	0.151469
F	-5.510432	0.837934	1.227020
F	-5.485847	0.845944	-0.925871
O	2.460065	-2.021717	-0.895431
O	0.329622	2.861403	0.209702
O	-0.098433	-2.535159	-0.617930
O	2.116883	-2.093039	1.322234
O	0.274054	-4.694053	-0.134543
O	6.074235	0.541313	0.305151
O	4.968849	-1.290066	0.384948
N	5.045226	-0.085581	0.327531
C	2.587674	-0.019107	0.272210
C	2.066695	-3.385186	-1.046398
C	1.443908	2.091678	0.225196
C	3.796901	0.656848	0.285527
C	1.406962	0.706157	0.239978
C	2.661754	2.765655	0.238893
C	2.414377	-1.507232	0.322860
C	-0.894738	2.264924	0.198954
C	3.835234	2.045680	0.269305
C	-3.430622	1.144532	0.176484
C	3.080790	-4.373931	-0.506547
C	-1.496741	1.927769	-1.008985
C	-1.557385	2.025170	1.390401
C	0.656674	-3.624735	-0.511573
C	-2.766545	1.375136	-1.020399
C	-2.823502	1.465584	1.382986
C	-4.787850	0.502829	0.157806
C	-1.447594	-2.598429	-0.141259
C	-1.530514	-2.362807	1.350929
H	2.004697	-3.504029	-2.132719
H	0.466524	0.171758	0.223754
H	2.678939	3.846675	0.226539
H	4.784412	2.560712	0.282820
H	3.121126	-4.376195	0.579218
H	4.070249	-4.135002	-0.893805
H	2.822166	-5.377526	-0.838408
H	-1.078630	2.289796	2.323876
H	-3.223665	1.134518	-1.970403
H	-3.328040	1.290804	2.322617
H	-1.899623	-3.553399	-0.412762
H	-1.969903	-1.810792	-0.683897
H	-1.078936	-1.410656	1.630451
H	-1.037526	-3.153330	1.913491
H	-2.578223	-2.336052	1.651205

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	1.714736
F2	C29	1.339500
F3	C29	1.333281
F4	C29	1.333898
O5	C14	1.427087
O5	C19	1.323259
O6	C15	1.354382
O6	C20	1.361969
O7	C30	1.432290
O7	C26	1.329915
O8	C19	1.196002
O9	C26	1.196658
O10	N12	1.205138
O11	N12	1.208269
N12	C16	1.453025
C13	C16	1.385396
C13	C17	1.386047
C13	C19	1.499037
C14	C26	1.526951
C14	H32	1.094560
C14	C23	1.515732
C15	C18	1.391970
C15	C17	1.386092
C16	C21	1.389456
C17	H33	1.081790
C18	C21	1.377078
C18	H34	1.081227
C20	C25	1.384243
C20	C24	1.391114
C21	H35	1.079991
C22	C28	1.388278
C22	C27	1.388058
C22	C29	1.501399
C23	H36	1.086516
C23	H37	1.089075
C23	H38	1.088219
C24	C27	1.384896
C25	H39	1.081947
C25	C28	1.384285
C27	H40	1.081371
C28	H41	1.080747
C30	H43	1.089787
C30	H42	1.090877
C30	C31	1.512950
C31	H44	1.090251
C31	H45	1.088320
C31	H46	1.090218

Total SCF energy

	Value	Units
Total Energy	-2074.23842451	Eh
Nuclear Repulsion	3468.53342678	Eh
Electronic Energy	-5542.77185129	Eh
One Electron Energy	-9749.34028413	Eh
Two Electron Energy	4206.56843284	Eh
Potential Energy	-4141.84604676	Eh
Kinetic Energy	2067.60762225	Eh
Virial Ratio	2.00320699
Dispersion correction	-0.028853191	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.12600	-19.27353	-1.14753
y	-19.81405	21.43501	1.62097
z	7.62004	-7.92296	-0.30292
μ [Debye]			5.10650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.23842451	Eh
Final Single Point Energy	-2074.2672777
Nuclear Repulsion	3468.53342678	Eh
Dispersion correction	-0.028853191	Eh

Report data

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