lactofen_CONF101_water

Title:	lactofen_CONF101_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363141
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_CONF101_water
Cl	-0.767180	1.415061	-2.638595
F	-5.779035	1.839236	1.072915
F	-5.690848	0.991172	-0.899730
F	-5.059203	-0.167376	0.797505
O	2.578012	-2.030964	-0.235087
O	0.195474	3.021752	-0.364566
O	0.084110	-2.774248	-0.545334
O	1.644423	-1.617950	1.759807
O	0.370951	-4.565995	0.773615
O	4.754955	-0.908222	1.156729
O	5.863559	0.527963	0.028215
N	4.829510	0.093447	0.476960
C	2.381453	0.195375	0.413935
C	2.297064	-3.433875	-0.125875
C	1.289009	2.249720	-0.163045
C	3.608171	0.815477	0.213901
C	1.216708	0.920422	0.235972
C	2.519956	2.862233	-0.373927
C	2.196317	-1.246502	0.757142
C	-1.058349	2.498035	-0.191731
C	3.679838	2.143925	-0.181738
C	-3.648186	1.578758	0.105339
C	3.195938	-4.151641	0.855464
C	-1.651301	1.748106	-1.201088
C	-1.754340	2.770647	0.971181
C	0.808729	-3.653251	0.119532
C	-2.945632	1.281630	-1.055170
C	-3.053431	2.315853	1.120327
C	-5.045998	1.064743	0.268273
C	-1.350551	-2.786829	-0.411508
C	-1.803982	-2.027213	0.812112
H	2.503421	-3.810618	-1.131253
H	0.263151	0.435149	0.399551
H	2.565920	3.900055	-0.674307
H	4.634567	2.631555	-0.316660
H	4.237270	-3.919723	0.635626
H	3.074973	-5.227035	0.734018
H	2.991555	-3.900037	1.893648
H	-1.283623	3.352149	1.752443
H	-3.390090	0.700839	-1.852234
H	-3.586417	2.548859	2.031476
H	-1.718779	-3.812934	-0.408384
H	-1.709870	-2.303869	-1.318211
H	-1.487904	-2.508445	1.737246
H	-2.893201	-1.983117	0.815220
H	-1.433330	-1.001731	0.805797

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	1.720179
F2	C29	1.335901
F3	C29	1.336217
F4	C29	1.341036
O5	C14	1.434928
O5	C19	1.321208
O6	C20	1.369753
O6	C15	1.353685
O7	C30	1.440944
O7	C26	1.319002
O8	C19	1.203286
O9	C26	1.205229
O10	N12	1.212842
O11	N12	1.208070
N12	C16	1.442982
C13	C16	1.389020
C13	C17	1.383472
C13	C19	1.493679
C14	H32	1.093299
C14	C26	1.524300
C14	C23	1.512015
C15	C18	1.390997
C15	C17	1.389775
C16	C21	1.387963
C17	H33	1.082367
C18	H34	1.081395
C18	C21	1.377762
C20	C24	1.390247
C20	C25	1.382420
C21	H35	1.080507
C22	C29	1.498211
C22	C28	1.388252
C22	C27	1.388758
C23	H37	1.088969
C23	H38	1.087613
C23	H36	1.089260
C24	C27	1.383541
C25	C28	1.384456
C25	H39	1.081707
C27	H40	1.081745
C28	H41	1.080999
C30	H42	1.090180
C30	H43	1.088334
C30	C31	1.509921
C31	H46	1.090429
C31	H44	1.089662
C31	H45	1.090116

Solvation input


CPCM Dielectric	-0.04658568Eh
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	-2074.25320571	Eh
Nuclear Repulsion	3455.76283264	Eh
Electronic Energy	-5530.01603834	Eh
One Electron Energy	-9723.80976365	Eh
Two Electron Energy	4193.79372531	Eh
Potential Energy	-4141.78002239	Eh
Kinetic Energy	2067.52681668	Eh
Virial Ratio	2.00325335
Dispersion correction	-0.028563049	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.46569	-20.85608	-1.39039
y	-18.80077	21.18548	2.38471
z	7.38534	-8.67274	-1.28740
μ [Debye]			7.74204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25320571	Eh
Final Single Point Energy	-2074.28176876
CPCM Dielectric	-0.04658568	Eh
Nuclear Repulsion	3455.76283264	Eh
Dispersion correction	-0.028563049	Eh

Report data

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