phenmedipham_CONF3_gas

Title:	phenmedipham_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402748
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
phenmedipham_CONF3_gas
O	-0.528550	-1.619978	-0.437662
O	-1.105171	0.307819	0.602219
O	5.238546	2.188532	-0.611318
O	5.784982	0.212978	0.314728
N	-2.633741	-1.010786	-0.487651
N	3.641318	0.705145	-0.343622
C	-3.843766	-0.325554	-0.331374
C	-5.199275	1.539806	0.389827
C	-3.958855	0.920252	0.281338
C	2.925530	-0.446003	-0.013505
C	0.790844	-1.549537	-0.053380
C	-4.985156	-0.948359	-0.832994
C	-6.331169	0.907098	-0.112882
C	1.576359	-0.457298	-0.367571
C	-6.217624	-0.331347	-0.721414
C	-5.304970	2.896590	1.023828
C	3.475562	-1.548871	0.638424
C	1.319516	-2.649818	0.597972
C	2.663909	-2.633352	0.928387
C	-1.402283	-0.662397	-0.034813
C	4.969019	0.956095	-0.162708
C	6.585424	2.616989	-0.492116
H	-3.087133	1.414082	0.680885
H	-4.912833	-1.920377	-1.307617
H	-7.300527	1.382058	-0.026655
H	1.144925	0.390376	-0.884580
H	-7.096497	-0.827812	-1.111096
H	-2.686448	-1.882667	-0.988904
H	4.516074	-1.566407	0.915760
H	0.692765	-3.498955	0.833148
H	-5.364085	3.678097	0.263849
H	-6.197809	2.980388	1.643251
H	-4.442182	3.116312	1.650796
H	3.095547	-3.486720	1.433986
H	3.107344	1.453221	-0.755080
H	7.265074	1.978645	-1.057090
H	6.911964	2.639999	0.547846
H	6.613853	3.623757	-0.900404

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	C20	1.357445
O1	C11	1.376021
O2	C20	1.198084
O3	C22	1.418402
O3	C21	1.338954
O4	C21	1.202482
N5	C20	1.357544
N5	C7	1.399331
N5	H28	1.007079
N6	C21	1.363267
N6	H35	1.006997
N6	C10	1.395160
C7	C12	1.393657
C7	C9	1.393088
C8	C16	1.501330
C8	C9	1.390776
C8	C13	1.390762
C9	H23	1.078613
C10	C14	1.394902
C10	C17	1.394225
C11	C18	1.383608
C11	C14	1.381570
C12	C15	1.382798
C12	H24	1.084120
C13	H25	1.082902
C13	C15	1.384540
C14	H26	1.082582
C15	H27	1.082011
C16	H33	1.088931
C16	H32	1.089894
C16	H31	1.091703
C17	H29	1.076981
C17	C19	1.385265
C18	H30	1.081276
C18	C19	1.384499
C19	H34	1.081748
C22	H37	1.090265
C22	H38	1.086779
C22	H36	1.090231

Total SCF energy

	Value	Units
Total Energy	-1029.88853005	Eh
Nuclear Repulsion	1635.31465441	Eh
Electronic Energy	-2665.20318446	Eh
One Electron Energy	-4648.98447218	Eh
Two Electron Energy	1983.78128772	Eh
Potential Energy	-2055.53149111	Eh
Kinetic Energy	1025.64296106	Eh
Virial Ratio	2.00413942
Dispersion correction	-0.013894832	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.17495	6.63110	-0.54385
y	8.79776	-8.53366	0.26410
z	1.07233	-1.82415	-0.75181
μ [Debye]			2.45219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.88853005	Eh
Final Single Point Energy	-1029.90242488
Nuclear Repulsion	1635.31465441	Eh
Dispersion correction	-0.013894832	Eh

Report data

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