phenmedipham_CONF43_gas

Title:	phenmedipham_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402744
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_CONF43_gas
O	-0.291917	-1.458613	-0.670051
O	-0.738713	-0.262486	1.196564
O	5.432597	1.777178	0.069252
O	3.285585	1.838047	-0.598574
N	-2.266894	-0.515374	-0.497679
N	4.273792	-0.086518	0.168108
C	-3.374699	0.218298	-0.062478
C	-5.666352	0.863893	-0.547899
C	-4.512887	0.166321	-0.869214
C	3.245318	-1.026787	0.113244
C	0.992987	-1.731780	-0.255930
C	-3.396449	0.984272	1.098846
C	-5.678236	1.628248	0.615693
C	1.937330	-0.719625	-0.250344
C	-4.553585	1.679234	1.419191
C	-6.870587	0.811285	-1.442148
C	3.571856	-2.341139	0.453771
C	1.299531	-3.035847	0.082500
C	2.607440	-3.329747	0.434576
C	-1.075046	-0.690190	0.130358
C	4.230619	1.235161	-0.163917
C	5.558313	3.162167	-0.212927
H	-4.498366	-0.435768	-1.772574
H	-2.535574	1.042147	1.744127
H	-6.568056	2.181158	0.890389
H	1.657793	0.284918	-0.524828
H	-4.567990	2.274512	2.322908
H	-2.361264	-0.964674	-1.393954
H	4.588550	-2.591957	0.732977
H	0.535681	-3.800793	0.066464
H	-7.781921	0.632710	-0.871016
H	-7.004145	1.753492	-1.976580
H	-6.788133	0.021622	-2.187968
H	2.878246	-4.342226	0.701579
H	5.159448	-0.424043	0.507550
H	6.583665	3.423414	0.035005
H	4.876548	3.760609	0.391780
H	5.373994	3.379538	-1.265231

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	1.358094
O1	C11	1.377351
O2	C20	1.197015
O3	C21	1.338993
O3	C22	1.419022
O4	C21	1.202284
N5	C20	1.358489
N5	C7	1.398180
N5	H28	1.007018
N6	C21	1.363429
N6	C10	1.394588
N6	H35	1.006743
C7	C9	1.396065
C7	C12	1.391353
C8	C13	1.392238
C8	C16	1.500877
C8	C9	1.385760
C9	H23	1.085717
C10	C14	1.391897
C10	C17	1.396462
C11	C14	1.384295
C11	C18	1.381700
C12	H24	1.077424
C12	C15	1.387284
C13	H25	1.083027
C13	C15	1.383130
C14	H26	1.078234
C15	H27	1.082251
C16	H31	1.090234
C16	H32	1.091425
C16	H33	1.089318
C17	C19	1.381236
C17	H29	1.083758
C18	H30	1.081141
C18	C19	1.385987
C19	H34	1.081545
C22	H38	1.090214
C22	H36	1.086769
C22	H37	1.090232

Total SCF energy

	Value	Units
Total Energy	-1029.88819329	Eh
Nuclear Repulsion	1652.00317413	Eh
Electronic Energy	-2681.89136742	Eh
One Electron Energy	-4682.71234998	Eh
Two Electron Energy	2000.82098256	Eh
Potential Energy	-2055.53287526	Eh
Kinetic Energy	1025.64468197	Eh
Virial Ratio	2.00413741
Dispersion correction	-0.014005379	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.69201	10.33668	0.64466
y	5.70685	-6.08473	-0.37789
z	-2.40258	1.88941	-0.51317
μ [Debye]			2.30413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.88819329	Eh
Final Single Point Energy	-1029.90219867
Nuclear Repulsion	1652.00317413	Eh
Dispersion correction	-0.014005379	Eh

Report data

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