lactofen_CONF353_gas

Title:	lactofen_CONF353_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363385
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_CONF353_gas
Cl	-2.169054	0.001926	1.399383
F	-5.018339	5.370917	-0.136079
F	-6.290093	3.687047	0.283087
F	-4.965824	4.433519	1.801779
O	3.219711	-2.462934	0.237301
O	-1.146708	0.575439	-1.309590
O	1.702737	-4.425893	-0.510716
O	3.182516	-2.233757	-1.994849
O	3.396956	-5.861709	-0.797046
O	4.859430	-0.229365	-0.023538
O	4.423039	1.345167	1.360370
N	4.106199	0.544704	0.516109
C	2.207681	-0.556715	-0.619956
C	3.875941	-3.719357	0.132077
C	0.113326	0.609035	-0.808697
C	2.715054	0.525869	0.092694
C	0.904449	-0.501925	-1.075939
C	0.622752	1.681453	-0.088967
C	2.957313	-1.824235	-0.894713
C	-2.070901	1.466401	-0.858124
C	1.929179	1.633194	0.359082
C	-4.001580	3.255829	0.015313
C	4.315259	-4.116689	1.529954
C	-2.649635	1.311488	0.398913
C	-2.469727	2.509843	-1.674637
C	2.974231	-4.791217	-0.463109
C	-3.611455	2.205000	0.834904
C	-3.437802	3.401816	-1.243827
C	-5.071671	4.194812	0.492020
C	0.770314	-5.361289	-1.062790
C	-0.567075	-4.668342	-1.166648
H	4.749313	-3.636023	-0.520620
H	0.486522	-1.333721	-1.627370
H	0.022336	2.556740	0.118274
H	2.339121	2.469090	0.906775
H	5.001002	-3.373215	1.933361
H	4.830804	-5.074069	1.495373
H	3.464693	-4.205308	2.205607
H	-2.019525	2.615160	-2.652614
H	-4.044034	2.070507	1.816880
H	-3.734636	4.211804	-1.894757
H	0.710192	-6.240885	-0.417611
H	1.117775	-5.696491	-2.041894
H	-0.919810	-4.323645	-0.195075
H	-1.307578	-5.361413	-1.564954
H	-0.520158	-3.812302	-1.840046

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	1.716639
F2	C29	1.334382
F3	C29	1.336425
F4	C29	1.335535
O5	C19	1.325988
O5	C14	1.421376
O6	C20	1.360797
O6	C15	1.356358
O7	C26	1.323792
O7	C30	1.431490
O8	C19	1.195292
O9	C26	1.198400
O10	N12	1.207377
O11	N12	1.205780
N12	C16	1.454276
C13	C16	1.391864
C13	C19	1.498014
C13	C17	1.381787
C14	C26	1.521910
C14	C23	1.518201
C14	H32	1.093497
C15	C18	1.388383
C15	C17	1.389794
C16	C21	1.383738
C17	H33	1.081954
C18	H34	1.081469
C18	C21	1.381965
C20	C24	1.392506
C20	C25	1.383664
C21	H35	1.080158
C22	C27	1.388585
C22	C29	1.501344
C22	C28	1.387296
C23	H36	1.088914
C23	H37	1.087915
C23	H38	1.089873
C24	C27	1.383311
C25	C28	1.385057
C25	H39	1.081764
C27	H40	1.081430
C28	H41	1.080695
C30	H42	1.092502
C30	H43	1.091666
C30	C31	1.509825
C31	H46	1.090170
C31	H45	1.089651
C31	H44	1.089583

Total SCF energy

	Value	Units
Total Energy	-2074.24174845	Eh
Nuclear Repulsion	3275.94491826	Eh
Electronic Energy	-5350.18666671	Eh
One Electron Energy	-9364.20934309	Eh
Two Electron Energy	4014.02267638	Eh
Potential Energy	-4141.85141101	Eh
Kinetic Energy	2067.60966256	Eh
Virial Ratio	2.00320761
Dispersion correction	-0.024209411	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.06905	-29.96258	-1.89353
y	-39.78939	40.35412	0.56472
z	-7.03535	7.08592	0.05058
μ [Debye]			5.02411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24174845	Eh
Final Single Point Energy	-2074.26595786
Nuclear Repulsion	3275.94491826	Eh
Dispersion correction	-0.024209411	Eh

Report data

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