desmedipham_CONF18_gas

Title:	desmedipham_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/245316
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H16N2O4
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
desmedipham_CONF18_gas
O	1.124024	0.183191	0.881819
O	-5.493409	-1.230871	-0.154292
O	2.246834	0.897995	-0.949743
O	-5.288086	1.002378	-0.340106
N	-3.482174	-0.365155	0.027154
N	3.244439	-0.345252	0.700129
C	-2.412759	0.527025	0.109727
C	-0.052902	0.792343	0.508375
C	-1.162670	-0.021895	0.397862
C	-2.522619	1.903245	-0.078511
C	-0.144803	2.161797	0.329662
C	-1.388640	2.692380	0.034210
C	4.568525	-0.475066	0.269092
C	5.420172	-1.226511	1.079724
C	5.071262	0.097179	-0.897947
C	2.220490	0.309074	0.092325
C	-4.802559	-0.085127	-0.172761
C	6.748133	-1.403144	0.736821
C	6.405659	-0.089740	-1.227030
C	7.252872	-0.834489	-0.422691
C	-6.905209	-1.130163	-0.345368
C	-7.480707	-2.523837	-0.263228
H	-1.048171	-1.089204	0.548733
H	-3.472818	2.356827	-0.304768
H	0.722616	2.799529	0.417735
H	-1.483627	3.759807	-0.113076
H	-3.256159	-1.337990	0.154111
H	3.024797	-0.784736	1.579095
H	5.040908	-1.678362	1.989717
H	4.436912	0.680527	-1.544829
H	7.388655	-1.990055	1.381703
H	6.783286	0.361069	-2.135440
H	8.290905	-0.969890	-0.693840
H	-7.118817	-0.676279	-1.315709
H	-7.340052	-0.483075	0.419652
H	-7.070542	-3.174395	-1.035050
H	-8.560291	-2.478723	-0.404725
H	-7.291087	-2.979805	0.708087

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	C8	1.376837
O1	C16	1.356976
O2	C21	1.428227
O2	C17	1.338037
O3	C16	1.197258
O4	C17	1.202667
N5	C7	1.395153
N5	C17	1.364477
N5	H27	1.006781
N6	C13	1.398516
N6	C16	1.358690
N6	H28	1.006961
C7	C9	1.395370
C7	C10	1.393372
C8	C11	1.384120
C8	C9	1.380863
C9	H23	1.083984
C10	C12	1.386127
C10	H24	1.076943
C11	C12	1.384175
C11	H25	1.080220
C12	H26	1.081719
C13	C14	1.395384
C13	C15	1.393624
C14	C18	1.382846
C14	H29	1.084480
C15	C19	1.387029
C15	H30	1.077567
C18	C20	1.386578
C18	H31	1.081945
C19	C20	1.385418
C19	H32	1.082146
C20	H33	1.081373
C21	C22	1.510057
C21	H34	1.092337
C21	H35	1.092276
C22	H37	1.089751
C22	H38	1.089640
C22	H36	1.089573

Total SCF energy

	Value	Units
Total Energy	-1029.88925951	Eh
Nuclear Repulsion	1611.79466276	Eh
Electronic Energy	-2641.68392227	Eh
One Electron Energy	-4601.82821364	Eh
Two Electron Energy	1960.14429137	Eh
Potential Energy	-2055.52613783	Eh
Kinetic Energy	1025.63687832	Eh
Virial Ratio	2.00414609
Dispersion correction	-0.013590651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.23435	10.10047	-0.13388
y	-7.41538	6.05714	-1.35824
z	-0.46413	1.30199	0.83786
μ [Debye]			4.07064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.88925951	Eh
Nuclear Repulsion	1611.79466276	Eh
Dispersion correction	-0.013590651	Eh

Report data

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