lactofen_CONF50_water

Title:	lactofen_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363053
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_CONF50_water
Cl	-0.572934	2.560588	-2.393610
F	-5.780872	2.141776	0.125319
F	-5.149891	0.424818	-0.997733
F	-5.183350	0.351819	1.149763
O	2.213269	-1.868788	1.108982
O	0.353245	3.156970	0.336429
O	0.230270	-4.652623	0.216854
O	2.109319	-1.826692	-1.128505
O	-0.360192	-2.527181	0.615278
O	4.817749	-1.162463	-0.056443
O	5.980451	0.620590	-0.213315
N	4.925446	0.045096	-0.093087
C	2.484571	0.197271	0.062055
C	1.878983	-3.257789	1.115211
C	1.430492	2.342849	0.233662
C	3.720409	0.830110	0.019746
C	1.333710	0.957463	0.174735
C	2.671700	2.971862	0.199708
C	2.288208	-1.280371	-0.072473
C	-0.909185	2.627987	0.275839
C	3.815813	2.214175	0.092140
C	-3.486996	1.637260	0.156362
C	1.987755	-3.745427	2.547484
C	-1.481539	2.321254	-0.952694
C	-1.627903	2.443867	1.442506
C	0.455133	-3.416186	0.606072
C	-2.772287	1.826641	-1.018028
C	-2.920865	1.954515	1.385104
C	-4.897733	1.133964	0.104328
C	-1.092521	-5.004821	-0.241556
C	-1.318337	-4.598329	-1.678640
H	2.570089	-3.813607	0.477189
H	0.373093	0.459217	0.215225
H	2.736739	4.049824	0.255960
H	4.776963	2.706661	0.067535
H	1.289538	-3.225292	3.202622
H	3.000436	-3.594843	2.918645
H	1.773192	-4.811605	2.591249
H	-1.173899	2.688474	2.393611
H	-3.200761	1.594579	-1.983557
H	-3.469583	1.821328	2.307201
H	-1.842303	-4.572862	0.421772
H	-1.133729	-6.086689	-0.135401
H	-0.558738	-5.022032	-2.335290
H	-1.328440	-3.516970	-1.807893
H	-2.286986	-4.980269	-2.001693

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	1.720198
F2	C29	1.340172
F3	C29	1.334545
F4	C29	1.336511
O5	C14	1.428674
O5	C19	1.322001
O6	C15	1.354184
O6	C20	1.370118
O7	C30	1.443592
O7	C26	1.315610
O8	C19	1.202361
O9	C26	1.206304
O10	N12	1.212906
O11	N12	1.207760
N12	C16	1.442599
C13	C17	1.383860
C13	C16	1.389090
C13	C19	1.496690
C14	C23	1.516914
C14	C26	1.520415
C14	H32	1.092535
C15	C17	1.390012
C15	C18	1.391908
C16	C21	1.389237
C17	H33	1.082901
C18	H34	1.081386
C18	C21	1.376465
C20	C25	1.382595
C20	C24	1.389593
C21	H35	1.080258
C22	C29	1.498731
C22	C28	1.389591
C22	C27	1.387756
C23	H37	1.089017
C23	H36	1.089611
C23	H38	1.088434
C24	C27	1.383814
C25	H39	1.081921
C25	C28	1.383659
C27	H40	1.081522
C28	H41	1.081246
C30	H43	1.087844
C30	H42	1.090305
C30	C31	1.510443
C31	H45	1.089103
C31	H44	1.089818
C31	H46	1.090194

Solvation input


CPCM Dielectric	-0.04346753Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2074.25618801	Eh
Nuclear Repulsion	3362.50870000	Eh
Electronic Energy	-5436.76488801	Eh
One Electron Energy	-9539.18041860	Eh
Two Electron Energy	4102.41553060	Eh
Potential Energy	-4141.78305255	Eh
Kinetic Energy	2067.52686454	Eh
Virial Ratio	2.00325477
Dispersion correction	-0.024021534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.20377	-18.54545	-1.34168
y	-31.24750	31.47457	0.22706
z	9.29457	-7.53557	1.75900
μ [Debye]			5.65271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25618801	Eh
Final Single Point Energy	-2074.28020954
CPCM Dielectric	-0.04346753	Eh
Nuclear Repulsion	3362.5087	Eh
Dispersion correction	-0.024021534	Eh

Report data

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