furalaxyl_CONF15_water

Title:	furalaxyl_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380587
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
furalaxyl_CONF15_water
O	-2.731737	0.081227	1.057171
O	0.495652	-3.168358	-0.356308
O	-1.444095	-1.547315	-0.987973
O	-3.870637	0.422790	-0.830883
N	-0.370355	0.324556	-0.370445
C	-1.566608	1.081638	-0.747715
C	0.830064	1.005592	-0.016329
C	1.619680	1.541167	-1.037656
C	1.189475	1.109916	1.329131
C	-1.511856	2.529773	-0.275900
C	-0.413678	-1.008977	-0.593591
C	-2.840344	0.457474	-0.200081
C	2.799563	2.189517	-0.687378
C	2.378993	1.762586	1.639301
C	1.225910	1.405839	-2.477454
C	0.351440	0.510034	2.415694
C	3.177354	2.298603	0.641605
C	0.779113	-1.838312	-0.351604
C	2.122772	-1.670055	-0.178268
C	2.682533	-2.970006	-0.068071
C	1.644632	-3.834125	-0.178366
C	-3.884909	-0.491139	1.674638
H	-1.675566	1.073462	-1.835867
H	-1.393165	2.608653	0.804091
H	-0.701646	3.077806	-0.753115
H	-2.440610	3.028181	-0.551992
H	3.428317	2.606196	-1.464170
H	2.680793	1.849637	2.675522
H	0.991025	0.374746	-2.746248
H	0.349206	2.010454	-2.719903
H	2.032103	1.738095	-3.129194
H	-0.666464	0.897408	2.409460
H	0.279292	-0.575048	2.317880
H	0.783123	0.723077	3.392434
H	4.099439	2.802126	0.900756
H	2.674974	-0.747359	-0.142495
H	3.719862	-3.222438	0.075614
H	1.580111	-4.909958	-0.146583
H	-3.583954	-0.751393	2.684897
H	-4.206760	-1.391979	1.152830
H	-4.709761	0.219334	1.717136

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C12	1.316829
O1	C22	1.427821
O2	C18	1.359924
O2	C21	1.339800
O3	C11	1.227642
O4	C12	1.208560
N5	C11	1.352768
N5	C6	1.465103
N5	C7	1.424856
C6	C12	1.520489
C6	H23	1.093624
C6	C10	1.524041
C7	C9	1.396539
C7	C8	1.397656
C8	C13	1.391106
C8	C15	1.498795
C9	C14	1.391811
C9	C16	1.497591
C10	H26	1.089597
C10	H24	1.089353
C10	H25	1.088354
C11	C18	1.472788
C13	C17	1.385937
C13	H27	1.082755
C14	C17	1.385674
C14	H28	1.082781
C15	H31	1.088626
C15	H29	1.091134
C15	H30	1.092223
C16	H32	1.089140
C16	H33	1.091868
C16	H34	1.088925
C17	H35	1.082098
C18	C19	1.365202
C19	H36	1.075906
C19	C20	1.419630
C20	H37	1.077227
C20	C21	1.355030
C21	H38	1.078235
C22	H40	1.089672
C22	H39	1.085785
C22	H41	1.089476

Solvation input


CPCM Dielectric	-0.04143614Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1015.00509625	Eh
Nuclear Repulsion	1928.23785909	Eh
Electronic Energy	-2943.24295534	Eh
One Electron Energy	-5214.57072835	Eh
Two Electron Energy	2271.32777301	Eh
Potential Energy	-2025.68804697	Eh
Kinetic Energy	1010.68295072	Eh
Virial Ratio	2.00427646
Dispersion correction	-0.024369566	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.66511	0.16701	2.83212
y	10.78364	-9.60083	1.18282
z	4.79460	-3.24235	1.55225
μ [Debye]			8.74225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00509625	Eh
Final Single Point Energy	-1015.02946582
CPCM Dielectric	-0.04143614	Eh
Nuclear Repulsion	1928.23785909	Eh
Dispersion correction	-0.024369566	Eh

Report data

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