lactofen_CONF21_gas

Title:	lactofen_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363428
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_CONF21_gas
Cl	-0.439956	2.369469	2.451234
F	-4.691088	-0.484320	-0.186934
F	-5.335101	0.965772	1.263877
F	-5.631163	1.335740	-0.837451
O	2.088167	-1.836803	0.595267
O	0.335512	3.164479	-0.275536
O	-0.250163	-4.317675	-0.361580
O	2.339145	-1.744752	-1.633876
O	-0.451378	-2.092105	-0.199493
O	6.034242	0.728564	-0.271838
O	4.890511	-1.075914	-0.138672
N	4.991661	0.124957	-0.225652
C	2.538861	0.242215	-0.352527
C	1.592079	-3.160954	0.507926
C	1.433851	2.370364	-0.266611
C	3.759598	0.892926	-0.267400
C	1.369530	0.986961	-0.345704
C	2.662780	3.019323	-0.194606
C	2.360692	-1.231668	-0.555273
C	-0.898131	2.593018	-0.189797
C	3.823622	2.278262	-0.193405
C	-3.432752	1.484292	-0.020142
C	1.594742	-3.742162	1.911446
C	-1.398903	2.181409	1.040567
C	-1.669571	2.451081	-1.330194
C	0.182247	-3.101783	-0.068665
C	-2.664307	1.626596	1.126014
C	-2.936580	1.901024	-1.247940
C	-4.779689	0.827137	0.057911
C	-1.572361	-4.450177	-0.902813
C	-1.619521	-4.131299	-2.381295
H	2.222020	-3.769014	-0.147546
H	0.420821	0.468953	-0.408634
H	2.698333	4.098166	-0.132449
H	4.781182	2.773333	-0.127649
H	2.606985	-3.738005	2.312819
H	1.242614	-4.771540	1.893923
H	0.956523	-3.167653	2.582210
H	-1.271108	2.777984	-2.281242
H	-3.033579	1.312139	2.091958
H	-3.526539	1.798695	-2.147837
H	-2.269381	-3.823146	-0.344448
H	-1.835212	-5.491820	-0.723656
H	-2.619441	-4.341385	-2.762171
H	-0.913602	-4.744107	-2.941038
H	-1.401714	-3.083132	-2.575957

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	1.716079
F2	C29	1.337056
F3	C29	1.334937
F4	C29	1.336173
O5	C14	1.416724
O5	C19	1.328232
O6	C15	1.355377
O6	C20	1.362275
O7	C26	1.323318
O7	C30	1.434816
O8	C19	1.194615
O9	C26	1.199186
O10	N12	1.205591
O11	N12	1.208258
N12	C16	1.452411
C13	C17	1.386372
C13	C16	1.385955
C13	C19	1.498393
C14	C26	1.524331
C14	C23	1.519104
C14	H32	1.093712
C15	C18	1.391617
C15	C17	1.387154
C16	C21	1.388787
C17	H33	1.082747
C18	C21	1.377217
C18	H34	1.081217
C20	C24	1.390680
C20	C25	1.384114
C21	H35	1.079972
C22	C27	1.387239
C22	C28	1.388287
C22	C29	1.500728
C23	H36	1.088923
C23	H38	1.089637
C23	H37	1.088081
C24	C27	1.384329
C25	C28	1.383705
C25	H39	1.081726
C27	H40	1.080876
C28	H41	1.080897
C30	H43	1.089132
C30	C31	1.513214
C30	H42	1.091227
C31	H44	1.090432
C31	H46	1.088112
C31	H45	1.089572

Total SCF energy

	Value	Units
Total Energy	-2074.24392518	Eh
Nuclear Repulsion	3403.88319463	Eh
Electronic Energy	-5478.12711981	Eh
One Electron Energy	-9621.20153516	Eh
Two Electron Energy	4143.07441536	Eh
Potential Energy	-4141.84943492	Eh
Kinetic Energy	2067.60550974	Eh
Virial Ratio	2.00321068
Dispersion correction	-0.024637167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.55029	-14.92293	-1.37264
y	-27.59858	27.64707	0.04850
z	-8.94603	9.09930	0.15327
μ [Debye]			3.51282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24392518	Eh
Final Single Point Energy	-2074.26856235
Nuclear Repulsion	3403.88319463	Eh
Dispersion correction	-0.024637167	Eh

Report data

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