desmedipham_CONF1_octanol

Title:	desmedipham_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402892
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H16N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
desmedipham_CONF1_octanol
O	1.290357	1.526329	-0.539630
O	-4.803067	-1.702323	-0.631170
O	1.670571	-0.169961	0.900937
O	-5.179546	0.416087	0.031810
N	-3.072499	-0.373131	-0.393388
N	3.301111	0.643677	-0.487160
C	-2.263881	0.728932	-0.121767
C	-0.034775	1.625929	-0.172744
C	-0.911249	0.591171	-0.437502
C	-2.714452	1.923036	0.444903
C	-0.461393	2.813388	0.394508
C	-1.809514	2.944627	0.688530
C	4.399300	-0.169744	-0.183342
C	4.294315	-1.421762	0.420973
C	5.657227	0.304988	-0.556916
C	2.061876	0.581887	0.044861
C	-4.424663	-0.469978	-0.298169
C	5.440894	-2.171708	0.644167
C	6.791031	-0.457391	-0.333601
C	6.691560	-1.702635	0.271893
C	-6.198652	-2.023123	-0.541992
C	-6.631959	-2.318313	0.874871
H	-0.553321	-0.321108	-0.899518
H	-3.751691	2.067599	0.696946
H	0.238024	3.614558	0.592683
H	-2.170267	3.865838	1.126854
H	-2.590953	-1.201866	-0.711485
H	3.473824	1.394221	-1.140948
H	3.337126	-1.825379	0.710551
H	5.747729	1.278125	-1.025488
H	5.344956	-3.143507	1.111240
H	7.756652	-0.071638	-0.633753
H	7.576157	-2.300175	0.447775
H	-6.310853	-2.908127	-1.166604
H	-6.798925	-1.226974	-0.985064
H	-6.032880	-3.115703	1.316045
H	-7.670714	-2.651151	0.865781
H	-6.572390	-1.440966	1.518094

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	C16	1.352347
O1	C8	1.378586
O2	C17	1.331448
O2	C21	1.434755
O3	C16	1.204683
O4	C17	1.209895
N5	C17	1.358968
N5	C7	1.393623
N5	H27	1.009888
N6	C16	1.350025
N6	H28	1.010240
N6	C13	1.399992
C7	C9	1.395808
C7	C10	1.396429
C8	C11	1.383415
C8	C9	1.381676
C9	H23	1.083432
C10	H24	1.077167
C10	C12	1.386332
C11	H25	1.081818
C11	C12	1.386039
C12	H26	1.082081
C13	C14	1.394191
C13	C15	1.395460
C14	H29	1.078412
C14	C18	1.388120
C15	H30	1.083857
C15	C19	1.384414
C18	H31	1.082476
C18	C20	1.386644
C19	H32	1.082276
C19	C20	1.388218
C20	H33	1.081897
C21	C22	1.510759
C21	H35	1.091097
C21	H34	1.089019
C22	H38	1.089505
C22	H37	1.090814
C22	H36	1.090578

Solvation input


CPCM Dielectric	-0.03384368Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1029.91196939	Eh
Nuclear Repulsion	1632.49631311	Eh
Electronic Energy	-2662.40828249	Eh
One Electron Energy	-4644.00005482	Eh
Two Electron Energy	1981.59177233	Eh
Potential Energy	-2055.51287783	Eh
Kinetic Energy	1025.60090844	Eh
Virial Ratio	2.00420345
Dispersion correction	-0.014068151	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.55269	9.37978	0.82709
y	-7.80242	7.32581	-0.47661
z	1.73357	-3.00752	-1.27394
μ [Debye]			4.04631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.91196939	Eh
Final Single Point Energy	-1029.92603754
CPCM Dielectric	-0.03384368	Eh
Nuclear Repulsion	1632.49631311	Eh
Dispersion correction	-0.014068151	Eh

Report data

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