furalaxyl_CONF14_water

Title:	furalaxyl_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380588
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_CONF14_water
O	-2.635858	0.060325	-1.317064
O	0.567012	-3.049043	0.712966
O	-1.535015	-1.420525	0.904242
O	-3.881503	0.656809	0.433284
N	-0.372275	0.380729	0.208894
C	-1.542525	1.232678	0.419347
C	0.884667	1.032684	0.042306
C	1.171035	1.635728	-1.188777
C	1.793135	1.072708	1.106866
C	-1.704559	1.689988	1.858442
C	-0.497714	-0.944598	0.456939
C	-2.812509	0.592358	-0.122494
C	2.383380	2.301198	-1.333254
C	2.998640	1.743234	0.916011
C	0.227890	1.544032	-2.350099
C	1.555731	0.375075	2.413307
C	3.291534	2.358790	-0.288314
C	0.632062	-1.824152	0.130881
C	1.712613	-1.771008	-0.696037
C	2.346750	-3.038345	-0.609328
C	1.609721	-3.765530	0.265663
C	-3.759954	-0.577414	-1.923388
H	-1.386128	2.123994	-0.196669
H	-1.891918	0.859883	2.537580
H	-0.805708	2.212310	2.183659
H	-2.529478	2.395414	1.940858
H	2.621851	2.766523	-2.281580
H	3.713594	1.782564	1.728518
H	0.750519	1.759977	-3.280669
H	-0.218728	0.555025	-2.436804
H	-0.591297	2.262463	-2.271122
H	1.945727	-0.645092	2.384168
H	2.076242	0.889520	3.220179
H	0.506345	0.311158	2.693214
H	4.232316	2.877961	-0.416161
H	2.028990	-0.941740	-1.306105
H	3.234219	-3.360912	-1.127856
H	1.709665	-4.767308	0.651359
H	-4.124723	-1.402000	-1.311739
H	-3.405838	-0.966808	-2.873078
H	-4.570900	0.127083	-2.103923

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	1.319569
O1	C22	1.427561
O2	C21	1.341893
O2	C18	1.357723
O3	C11	1.225798
O4	C12	1.206562
N5	C11	1.354161
N5	C6	1.462735
N5	C7	1.425728
C6	C12	1.521992
C6	H23	1.094705
C6	C10	1.518678
C7	C9	1.400073
C7	C8	1.400441
C8	C13	1.390505
C8	C15	1.498866
C9	C14	1.392578
C9	C16	1.499947
C10	H25	1.089275
C10	H26	1.088536
C10	H24	1.088764
C11	C18	1.468442
C13	H27	1.082921
C13	C17	1.385626
C14	C17	1.383869
C14	H28	1.082993
C15	H31	1.092450
C15	H30	1.088632
C15	H29	1.088914
C16	H32	1.092560
C16	H33	1.089324
C16	H34	1.087954
C17	H35	1.082106
C18	C19	1.361693
C19	H36	1.077016
C19	C20	1.419786
C20	C21	1.355588
C20	H37	1.077275
C21	H38	1.078105
C22	H39	1.089547
C22	H40	1.085789
C22	H41	1.089285

Solvation input


CPCM Dielectric	-0.04011883Eh
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	-1015.00537554	Eh
Nuclear Repulsion	1927.01949388	Eh
Electronic Energy	-2942.02486942	Eh
One Electron Energy	-5212.18204237	Eh
Two Electron Energy	2270.15717295	Eh
Potential Energy	-2025.69268663	Eh
Kinetic Energy	1010.68731109	Eh
Virial Ratio	2.00427240
Dispersion correction	-0.024113552	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.86311	-0.07687	2.78624
y	8.35065	-7.55094	0.79971
z	-2.20566	0.54890	-1.65676
μ [Debye]			8.48654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00537554	Eh
Final Single Point Energy	-1015.02948909
CPCM Dielectric	-0.04011883	Eh
Nuclear Repulsion	1927.01949388	Eh
Dispersion correction	-0.024113552	Eh

Report data

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