desmedipham_CONF10_gas

Title:	desmedipham_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402903
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_CONF10_gas
O	1.152370	0.411098	0.866319
O	-5.434819	-1.413403	0.547554
O	2.163546	0.607782	-1.149367
O	-5.327275	0.704529	-0.216077
N	-3.456397	-0.475399	0.389238
N	3.280004	-0.104300	0.723989
C	-2.420413	0.436452	0.185211
C	-0.059964	0.863555	0.395665
C	-1.141732	0.021122	0.558891
C	-2.587961	1.705173	-0.365850
C	-0.209228	2.129051	-0.144621
C	-1.481081	2.525236	-0.520271
C	4.583380	-0.331807	0.270310
C	5.004385	-0.112614	-1.040065
C	5.500555	-0.805320	1.209270
C	2.206715	0.333045	0.015050
C	-4.794023	-0.292602	0.194629
C	6.324050	-0.367919	-1.382115
C	6.812842	-1.054997	0.851298
C	7.236249	-0.837325	-0.450963
C	-6.854601	-1.431109	0.392990
C	-7.277136	-1.720753	-1.031317
H	-0.982846	-0.960880	0.989657
H	-3.561417	2.054115	-0.666791
H	0.636259	2.789397	-0.271082
H	-1.620560	3.508698	-0.948540
H	-3.187954	-1.374414	0.754513
H	3.117367	-0.285859	1.701024
H	4.318547	0.251639	-1.787065
H	5.185638	-0.980941	2.232056
H	6.637825	-0.192691	-2.402868
H	7.505194	-1.421348	1.597720
H	8.261528	-1.031139	-0.734771
H	-7.284647	-0.490900	0.741936
H	-7.191036	-2.223220	1.061335
H	-6.986233	-0.919368	-1.708041
H	-8.362786	-1.814154	-1.074771
H	-6.848739	-2.656368	-1.390400

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	1.357348
O1	C8	1.376948
O2	C21	1.428280
O2	C17	1.338421
O3	C16	1.197168
O4	C17	1.203041
N5	C7	1.395121
N5	C17	1.364013
N5	H27	1.006834
N6	C16	1.358608
N6	C13	1.398704
N6	H28	1.006982
C7	C9	1.395407
C7	C10	1.393339
C8	C11	1.384077
C8	C9	1.380782
C9	H23	1.084035
C10	H24	1.077006
C10	C12	1.386194
C11	H25	1.080230
C11	C12	1.384083
C12	H26	1.081696
C13	C15	1.395375
C13	C14	1.393691
C14	H29	1.077526
C14	C18	1.386973
C15	C19	1.382960
C15	H30	1.084485
C18	H31	1.082172
C18	C20	1.385458
C19	H32	1.081994
C19	C20	1.386556
C20	H33	1.081345
C21	H34	1.091190
C21	H35	1.089639
C21	C22	1.513631
C22	H36	1.088484
C22	H37	1.090526
C22	H38	1.089881

Total SCF energy

	Value	Units
Total Energy	-1029.88902944	Eh
Nuclear Repulsion	1618.52401030	Eh
Electronic Energy	-2648.41303974	Eh
One Electron Energy	-4615.32974120	Eh
Two Electron Energy	1966.91670146	Eh
Potential Energy	-2055.52752845	Eh
Kinetic Energy	1025.63849901	Eh
Virial Ratio	2.00414428
Dispersion correction	-0.013905567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.74257	9.70820	-0.03437
y	-5.57995	4.54999	-1.02996
z	-1.98701	3.04858	1.06158
μ [Debye]			3.76061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.88902944	Eh
Final Single Point Energy	-1029.90293501
Nuclear Repulsion	1618.5240103	Eh
Dispersion correction	-0.013905567	Eh

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