lactofen_CONF220_water

Title:	lactofen_CONF220_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363107
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_CONF220_water
Cl	-1.210941	3.669408	-2.159094
F	-4.881665	-0.009012	1.199861
F	-5.492811	2.030375	1.482168
F	-5.471990	1.181563	-0.492492
O	2.101527	-2.079669	0.652371
O	0.479547	3.053738	0.117550
O	0.091882	-4.727033	-0.571176
O	2.344208	-1.811122	-1.560341
O	-0.387392	-2.569294	-0.219561
O	4.859782	-1.361575	0.019853
O	6.049588	0.361025	0.432468
N	4.988997	-0.169992	0.205687
C	2.570226	0.065292	-0.113255
C	1.743138	-3.450807	0.484056
C	1.543364	2.217661	0.122027
C	3.802690	0.648900	0.155620
C	1.435166	0.855270	-0.133789
C	2.781499	2.799939	0.370435
C	2.368006	-1.381990	-0.438261
C	-0.785672	2.555887	0.252519
C	3.911507	2.013691	0.386938
C	-3.391667	1.666854	0.499357
C	1.735473	-4.086932	1.861358
C	-1.704745	2.807476	-0.755998
C	-1.170351	1.859195	1.387433
C	0.363845	-3.511151	-0.151323
C	-3.014370	2.373706	-0.631755
C	-2.471782	1.411201	1.510350
C	-4.809373	1.215648	0.666140
C	-1.216537	-4.978404	-1.128057
C	-1.283739	-6.434876	-1.503842
H	2.468859	-3.958518	-0.156016
H	0.476602	0.401304	-0.351222
H	2.853697	3.862745	0.556528
H	4.870022	2.468038	0.590828
H	0.999983	-3.619546	2.515697
H	2.720434	-3.998786	2.317612
H	1.501174	-5.146330	1.779799
H	-0.453002	1.669495	2.175298
H	-3.716390	2.586532	-1.425808
H	-2.755591	0.868209	2.401711
H	-1.364125	-4.340209	-2.000427
H	-1.976999	-4.728028	-0.387003
H	-2.262109	-6.640831	-1.936741
H	-1.160470	-7.082522	-0.636224
H	-0.530147	-6.695750	-2.246727

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	1.719142
F2	C29	1.337863
F3	C29	1.340436
F4	C29	1.335160
O5	C14	1.427162
O5	C19	1.321834
O6	C15	1.353053
O6	C20	1.366328
O7	C26	1.314766
O7	C30	1.444044
O8	C19	1.201576
O9	C26	1.206693
O10	N12	1.212889
O11	N12	1.207585
N12	C16	1.442364
C13	C17	1.383058
C13	C16	1.389914
C13	C19	1.497046
C14	C26	1.519802
C14	C23	1.517127
C14	H32	1.092764
C15	C18	1.390587
C15	C17	1.390416
C16	C21	1.388526
C17	H33	1.082685
C18	H34	1.081388
C18	C21	1.376727
C20	C24	1.387479
C20	C25	1.386141
C21	H35	1.080164
C22	C28	1.390559
C22	C29	1.497095
C22	C27	1.386148
C23	H37	1.089076
C23	H36	1.089750
C23	H38	1.088059
C24	C27	1.385175
C25	C28	1.381857
C25	H39	1.082269
C27	H40	1.081040
C28	H41	1.081625
C30	C31	1.505670
C30	H42	1.090919
C30	H43	1.090941
C31	H45	1.089680
C31	H46	1.089878
C31	H44	1.089508

Solvation input


CPCM Dielectric	-0.04434129Eh
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	-2074.25662678	Eh
Nuclear Repulsion	3309.84335925	Eh
Electronic Energy	-5384.09998603	Eh
One Electron Energy	-9433.38788800	Eh
Two Electron Energy	4049.28790197	Eh
Potential Energy	-4141.79910888	Eh
Kinetic Energy	2067.54248210	Eh
Virial Ratio	2.00324740
Dispersion correction	-0.023126582	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.02235	-19.25039	-1.22804
y	-40.07476	39.80840	-0.26636
z	4.13209	-2.58285	1.54924
μ [Debye]			5.07035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25662678	Eh
Final Single Point Energy	-2074.27975336
CPCM Dielectric	-0.04434129	Eh
Nuclear Repulsion	3309.84335925	Eh
Dispersion correction	-0.023126582	Eh

Report data

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