lactofen_CONF227_gas

Title:	lactofen_CONF227_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363415
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_CONF227_gas
Cl	-0.639964	2.294685	-2.312342
F	-4.691256	-0.815695	0.251824
F	-5.532701	0.863416	1.297679
F	-5.459557	0.859571	-0.854512
O	2.383609	-1.997876	-0.965911
O	0.341272	2.851334	0.403683
O	-0.174558	-2.458423	-0.634423
O	2.113582	-2.158345	1.256923
O	0.153863	-4.643819	-0.246685
O	6.065536	0.477863	0.319218
O	4.942380	-1.343464	0.262108
N	5.030502	-0.139033	0.297040
C	2.573824	-0.047294	0.282738
C	1.953265	-3.344689	-1.161121
C	1.449526	2.073211	0.360254
C	3.789370	0.616224	0.313651
C	1.400048	0.689346	0.304673
C	2.673771	2.734838	0.390416
C	2.385444	-1.534478	0.273356
C	-0.887261	2.264463	0.365510
C	3.840691	2.003731	0.367673
C	-3.428769	1.158594	0.292658
C	2.956623	-4.379727	-0.692834
C	-1.485174	1.970847	-0.855472
C	-1.558016	1.989905	1.545040
C	0.553614	-3.570790	-0.593812
C	-2.757029	1.424496	-0.892139
C	-2.827246	1.438225	1.512395
C	-4.787094	0.520922	0.246793
C	-1.507625	-2.502349	-0.112766
C	-1.530957	-2.310080	1.387619
H	1.857042	-3.417019	-2.249046
H	0.454536	0.164778	0.276573
H	2.701391	3.814883	0.432856
H	4.794812	2.508996	0.393986
H	3.937526	-4.157301	-1.109933
H	2.655054	-5.363424	-1.046782
H	3.037474	-4.419559	0.389687
H	-1.082129	2.220330	2.488932
H	-3.210006	1.217602	-1.851805
H	-3.337868	1.234605	2.443018
H	-1.993887	-3.436698	-0.396072
H	-2.027030	-1.685298	-0.612592
H	-1.055882	-1.372926	1.678269
H	-1.028424	-3.123343	1.907287
H	-2.565791	-2.278489	1.728088

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	1.715145
F2	C29	1.340058
F3	C29	1.333264
F4	C29	1.334077
O5	C14	1.427308
O5	C19	1.323074
O6	C15	1.354839
O6	C20	1.362046
O7	C30	1.432174
O7	C26	1.330129
O8	C19	1.196045
O9	C26	1.196532
O10	N12	1.205134
O11	N12	1.208156
N12	C16	1.452962
C13	C16	1.385195
C13	C17	1.385954
C13	C19	1.499097
C14	C23	1.515692
C14	H32	1.094564
C14	C26	1.527084
C15	C18	1.391918
C15	C17	1.385864
C16	C21	1.389506
C17	H33	1.081644
C18	C21	1.377221
C18	H34	1.081231
C20	C25	1.384408
C20	C24	1.390866
C21	H35	1.079969
C22	C27	1.387690
C22	C28	1.388446
C22	C29	1.501258
C23	H38	1.086267
C23	H36	1.088860
C23	H37	1.088064
C24	C27	1.384723
C25	C28	1.384327
C25	H39	1.081895
C27	H40	1.081181
C28	H41	1.080859
C30	H43	1.089578
C30	H42	1.090743
C30	C31	1.512834
C31	H44	1.090152
C31	H45	1.088113
C31	H46	1.089862

Total SCF energy

	Value	Units
Total Energy	-2074.23822789	Eh
Nuclear Repulsion	3476.46409648	Eh
Electronic Energy	-5550.70232437	Eh
One Electron Energy	-9765.18105873	Eh
Two Electron Energy	4214.47873435	Eh
Potential Energy	-4141.84993375	Eh
Kinetic Energy	2067.61170586	Eh
Virial Ratio	2.00320492
Dispersion correction	-0.029171152	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.72590	-18.87975	-1.15385
y	-19.82171	21.47293	1.65122
z	6.96240	-7.17020	-0.20779
μ [Debye]			5.14742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.23822789	Eh
Final Single Point Energy	-2074.26739904
Nuclear Repulsion	3476.46409648	Eh
Dispersion correction	-0.029171152	Eh

Report data

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