desmedipham_CONF16_water

Title:	desmedipham_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402874
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_CONF16_water
O	1.012436	1.690519	-0.582270
O	-4.802182	-1.350612	0.330592
O	1.404970	0.293798	1.149208
O	-2.692542	-1.455518	-0.453222
N	-3.580051	0.473933	0.401224
N	2.882381	0.534062	-0.586907
C	-2.515994	1.370734	0.319434
C	-0.251044	2.003636	-0.112158
C	-1.232375	1.024792	-0.095417
C	-2.781918	2.691918	0.691331
C	-0.493806	3.311629	0.257077
C	-1.782523	3.645000	0.653194
C	3.904467	-0.368805	-0.271957
C	3.837379	-1.308370	0.755735
C	5.042621	-0.321447	-1.079122
C	1.746884	0.778090	0.097704
C	-3.608369	-0.835051	0.043264
C	4.900037	-2.180038	0.955593
C	6.092136	-1.198520	-0.868756
C	6.029351	-2.137043	0.152796
C	-5.050918	-2.717445	-0.035250
C	-5.425074	-2.857987	-1.491576
H	-0.994137	0.021532	-0.409232
H	-3.779112	2.970957	1.008558
H	0.294068	4.051786	0.227052
H	-2.008405	4.662369	0.941885
H	-4.437692	0.851185	0.778184
H	3.017165	1.067720	-1.434128
H	2.974210	-1.379810	1.396874
H	5.102753	0.404610	-1.881312
H	4.832501	-2.905718	1.755512
H	6.962381	-1.144636	-1.509235
H	6.848434	-2.823408	0.319163
H	-5.878254	-3.020942	0.603359
H	-4.191289	-3.338452	0.218035
H	-6.293675	-2.247835	-1.739354
H	-5.682663	-3.898419	-1.691553
H	-4.606674	-2.586322	-2.157396

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	1.383990
O1	C16	1.354365
O2	C17	1.331747
O2	C21	1.436643
O3	C16	1.207106
O4	C17	1.212525
N5	C17	1.357342
N5	C7	1.393972
N5	H27	1.009934
N6	H28	1.010317
N6	C16	1.348182
N6	C13	1.399651
C7	C9	1.392643
C7	C10	1.398052
C8	C11	1.380621
C8	C9	1.386155
C9	H23	1.077853
C10	C12	1.381525
C10	H24	1.083001
C11	H25	1.081425
C11	C12	1.388826
C12	H26	1.081390
C13	C15	1.396121
C13	C14	1.394071
C14	H29	1.077601
C14	C18	1.388881
C15	H30	1.083644
C15	C19	1.383833
C18	H31	1.082147
C18	C20	1.386247
C19	H32	1.081870
C19	C20	1.388645
C20	H33	1.081514
C21	H34	1.088309
C21	H35	1.090305
C21	C22	1.510176
C22	H38	1.089448
C22	H36	1.090022
C22	H37	1.090340

Solvation input


CPCM Dielectric	-0.04240316Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1029.90667863	Eh
Nuclear Repulsion	1659.39742898	Eh
Electronic Energy	-2689.30410761	Eh
One Electron Energy	-4698.67853099	Eh
Two Electron Energy	2009.37442338	Eh
Potential Energy	-2055.49440038	Eh
Kinetic Energy	1025.58772174	Eh
Virial Ratio	2.00421120
Dispersion correction	-0.014146346	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.54083	6.46481	-1.07602
y	-8.86679	9.72812	0.86132
z	-3.37562	2.58219	-0.79343
μ [Debye]			4.04236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.90667863	Eh
Final Single Point Energy	-1029.92082498
CPCM Dielectric	-0.04240316	Eh
Nuclear Repulsion	1659.39742898	Eh
Dispersion correction	-0.014146346	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License