desmedipham_CONF3_gas

Title:	desmedipham_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402896
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_CONF3_gas
O	1.274330	1.422565	-0.488303
O	-4.805632	-1.843628	-0.116554
O	1.675706	-0.385788	0.816685
O	-5.181692	0.314896	0.412804
N	-3.086505	-0.480128	-0.072750
N	3.312346	0.620109	-0.435852
C	-2.272381	0.643738	0.069247
C	-0.047352	1.531645	-0.119828
C	-0.926460	0.474784	-0.256461
C	-2.722736	1.886325	0.513061
C	-0.476674	2.770314	0.323031
C	-1.817868	2.929072	0.627405
C	4.452667	-0.146387	-0.175107
C	5.642107	0.280011	-0.766941
C	4.461537	-1.290233	0.620982
C	2.055827	0.454685	0.052128
C	-4.434828	-0.577101	0.105197
C	6.818473	-0.420049	-0.571791
C	5.650098	-1.980611	0.806403
C	6.831723	-1.559301	0.218440
C	-6.196811	-2.146931	-0.008313
C	-6.963469	-1.789160	-1.263365
H	-0.572188	-0.483969	-0.612433
H	-3.758196	2.041933	0.764994
H	0.223165	3.588947	0.419001
H	-2.173203	3.891031	0.971777
H	-2.616229	-1.333747	-0.326117
H	3.443162	1.405140	-1.052927
H	5.648605	1.169765	-1.386839
H	3.559144	-1.640624	1.094368
H	7.728315	-0.069136	-1.040422
H	5.643206	-2.867392	1.426554
H	7.749833	-2.109087	0.373558
H	-6.625520	-1.650722	0.863764
H	-6.228425	-3.221876	0.167154
H	-6.541488	-2.280685	-2.139920
H	-6.973790	-0.714225	-1.435231
H	-7.998024	-2.119243	-1.163082

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	1.356317
O1	C8	1.376414
O2	C17	1.338193
O2	C21	1.427966
O3	C16	1.198096
O4	C17	1.203365
N5	C17	1.363468
N5	C7	1.395004
N5	H27	1.006985
N6	C16	1.358061
N6	H28	1.007059
N6	C13	1.398512
C7	C9	1.395039
C7	C10	1.394207
C8	C11	1.383742
C8	C9	1.381468
C9	H23	1.082327
C10	H24	1.076969
C10	C12	1.385345
C11	H25	1.081270
C11	C12	1.384431
C12	H26	1.081767
C13	C15	1.393636
C13	C14	1.395296
C14	H29	1.084425
C14	C18	1.382753
C15	H30	1.077581
C15	C19	1.386968
C18	H31	1.081928
C18	C20	1.386555
C19	H32	1.082135
C19	C20	1.385439
C20	H33	1.081320
C21	H34	1.091116
C21	H35	1.089631
C21	C22	1.513579
C22	H36	1.089960
C22	H37	1.088637
C22	H38	1.090557

Total SCF energy

	Value	Units
Total Energy	-1029.88947694	Eh
Nuclear Repulsion	1629.56622679	Eh
Electronic Energy	-2659.45570372	Eh
One Electron Energy	-4637.41442144	Eh
Two Electron Energy	1977.95871772	Eh
Potential Energy	-2055.52901646	Eh
Kinetic Energy	1025.63953953	Eh
Virial Ratio	2.00414369
Dispersion correction	-0.013940039	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.09619	9.50786	0.41166
y	-6.02449	5.75630	-0.26819
z	-2.97261	2.16412	-0.80850
μ [Debye]			2.40474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.88947694	Eh
Final Single Point Energy	-1029.90341697
Nuclear Repulsion	1629.56622679	Eh
Dispersion correction	-0.013940039	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License