phenmedipham_CONF54_gas

Title:	phenmedipham_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402742
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_CONF54_gas
O	-0.250580	-1.149440	-0.877712
O	-0.958226	-0.726818	1.225533
O	5.617250	1.627004	0.286874
O	3.519275	1.856321	-0.491759
N	-2.263232	-0.307436	-0.616697
N	4.331517	-0.153693	0.262031
C	-3.441276	0.222135	-0.081568
C	-5.642784	1.120832	-0.581005
C	-4.434569	0.579769	-0.993559
C	3.249317	-1.020144	0.111834
C	0.981149	-1.558463	-0.411391
C	-3.664264	0.412124	1.279639
C	-5.855084	1.310314	0.780851
C	1.985892	-0.613467	-0.309302
C	-4.872188	0.956053	1.688688
C	-6.705327	1.465631	-1.583411
C	3.467138	-2.364976	0.415983
C	1.180158	-2.892314	-0.112395
C	2.442409	-3.285065	0.302793
C	-1.150194	-0.719802	0.043844
C	4.396467	1.176602	-0.028739
C	5.856763	3.005138	0.048450
H	-4.260262	0.434928	-2.055456
H	-2.914678	0.149648	2.007750
H	-6.787670	1.736930	1.128576
H	1.781576	0.416101	-0.556707
H	-5.041432	1.107896	2.746784
H	-2.227232	-0.372887	-1.620922
H	4.446855	-2.694609	0.741508
H	0.371497	-3.604151	-0.202646
H	-7.281488	2.336208	-1.271201
H	-6.282050	1.682851	-2.563634
H	-7.408259	0.639613	-1.707834
H	2.630828	-4.322294	0.544307
H	5.171858	-0.561376	0.637848
H	5.175714	3.638472	0.617124
H	5.764602	3.254315	-1.008920
H	6.876955	3.189401	0.374267

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	1.357630
O1	C11	1.379098
O2	C20	1.197201
O3	C22	1.418966
O3	C21	1.338949
O4	C21	1.202444
N5	C7	1.398069
N5	H28	1.006999
N5	C20	1.358386
N6	C21	1.363250
N6	C10	1.394437
N6	H35	1.006785
C7	C9	1.395084
C7	C12	1.392374
C8	C9	1.386627
C8	C13	1.391268
C8	C16	1.500900
C9	H23	1.085812
C10	C14	1.392474
C10	C17	1.395896
C11	C14	1.383094
C11	C18	1.381362
C12	H24	1.077459
C12	C15	1.386456
C13	H25	1.082881
C13	C15	1.384107
C14	H26	1.078408
C15	H27	1.082251
C16	H32	1.089580
C16	H31	1.089652
C16	H33	1.091742
C17	C19	1.381827
C17	H29	1.083730
C18	H30	1.081106
C18	C19	1.385609
C19	H34	1.081515
C22	H38	1.086693
C22	H36	1.090105
C22	H37	1.090236

Total SCF energy

	Value	Units
Total Energy	-1029.88819017	Eh
Nuclear Repulsion	1646.55660242	Eh
Electronic Energy	-2676.44479259	Eh
One Electron Energy	-4671.76917420	Eh
Two Electron Energy	1995.32438161	Eh
Potential Energy	-2055.53585107	Eh
Kinetic Energy	1025.64766090	Eh
Virial Ratio	2.00413449
Dispersion correction	-0.013986435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.19376	9.95152	0.75776
y	6.62523	-6.78493	-0.15970
z	-2.15244	1.61354	-0.53890
μ [Debye]			2.39808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.88819017	Eh
Final Single Point Energy	-1029.90217661
Nuclear Repulsion	1646.55660242	Eh
Dispersion correction	-0.013986435	Eh

Report data

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