desmedipham_CONF8_gas

Title:	desmedipham_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402894
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_CONF8_gas
O	0.806255	0.431149	0.893824
O	-5.576186	-0.653592	-0.130817
O	2.088085	1.202466	-0.806757
O	-3.533702	-1.487803	0.330192
N	-3.891928	0.750164	-0.014732
N	2.813736	-0.412045	0.652406
C	-2.627889	1.312349	0.164370
C	-0.271611	1.226323	0.577201
C	-1.476960	0.566795	0.406976
C	-2.534742	2.701992	0.085312
C	-0.164085	2.604447	0.509498
C	-1.315866	3.330941	0.256354
C	4.113027	-0.694643	0.220653
C	4.785524	-1.720659	0.885760
C	4.760948	-0.013853	-0.808602
C	1.930900	0.483491	0.138106
C	-4.258905	-0.559116	0.084931
C	6.079504	-2.060416	0.535860
C	6.058732	-0.367356	-1.146960
C	6.728695	-1.384023	-0.485747
C	-6.152720	-1.959834	-0.093192
C	-5.960510	-2.713353	-1.391634
H	-1.509417	-0.508783	0.474443
H	-3.420768	3.296237	-0.105140
H	0.783131	3.103814	0.648996
H	-1.262649	4.409382	0.194345
H	-4.635481	1.398458	-0.216201
H	2.485643	-0.948171	1.439280
H	4.291455	-2.260866	1.685801
H	4.265863	0.779733	-1.343785
H	6.579382	-2.859686	1.066871
H	6.550368	0.170297	-1.947171
H	7.740635	-1.646537	-0.762101
H	-7.211467	-1.784663	0.095713
H	-5.749970	-2.526191	0.747965
H	-4.910299	-2.928394	-1.579949
H	-6.361904	-2.155967	-2.237701
H	-6.489814	-3.665323	-1.339905

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	1.376353
O1	C16	1.355978
O2	C17	1.338171
O2	C21	1.428312
O3	C16	1.197664
O4	C17	1.203550
N5	C17	1.363385
N5	C7	1.394964
N5	H27	1.006850
N6	H28	1.007098
N6	C13	1.398009
N6	C16	1.358635
C7	C9	1.392604
C7	C10	1.395003
C8	C11	1.383969
C8	C9	1.384493
C9	H23	1.078181
C10	H24	1.083716
C10	C12	1.382205
C11	H25	1.079836
C11	C12	1.385090
C12	H26	1.081532
C13	C14	1.395467
C13	C15	1.393787
C14	H29	1.084432
C14	C18	1.382841
C15	C19	1.386973
C15	H30	1.077640
C18	C20	1.386592
C18	H31	1.081981
C19	H32	1.082180
C19	C20	1.385520
C20	H33	1.081345
C21	H35	1.091106
C21	H34	1.089640
C21	C22	1.513502
C22	H36	1.088416
C22	H37	1.089782
C22	H38	1.090452

Total SCF energy

	Value	Units
Total Energy	-1029.88984963	Eh
Nuclear Repulsion	1637.24328868	Eh
Electronic Energy	-2667.13313831	Eh
One Electron Energy	-4652.96097662	Eh
Two Electron Energy	1985.82783830	Eh
Potential Energy	-2055.52891430	Eh
Kinetic Energy	1025.63906467	Eh
Virial Ratio	2.00414452
Dispersion correction	-0.013945675	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.05237	7.02065	-1.03171
y	-7.50262	7.41049	-0.09213
z	-3.45520	3.87397	0.41877
μ [Debye]			2.83987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.88984963	Eh
Final Single Point Energy	-1029.9037953
Nuclear Repulsion	1637.24328868	Eh
Dispersion correction	-0.013945675	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License