desmedipham_CONF11_water

Title:	desmedipham_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402878
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_CONF11_water
O	1.110513	0.034901	-0.840799
O	-5.480009	-1.458006	0.258469
O	2.181181	0.620534	1.060827
O	-5.276184	0.770858	0.512206
N	-3.470194	-0.581397	0.117676
N	3.270592	-0.350118	-0.706684
C	-2.414665	0.325632	0.032023
C	-0.072414	0.616342	-0.424402
C	-1.166808	-0.213142	-0.292196
C	-2.526495	1.698874	0.245946
C	-0.166306	1.985233	-0.231701
C	-1.403673	2.503362	0.109205
C	4.597310	-0.420990	-0.264534
C	5.458275	-1.229746	-1.007888
C	5.098654	0.286777	0.826631
C	2.204323	0.148685	-0.049791
C	-4.788367	-0.320696	0.312766
C	6.796627	-1.329546	-0.670032
C	6.442685	0.172281	1.156255
C	7.299932	-0.629385	0.418163
C	-6.910351	-1.381431	0.370235
C	-7.564720	-0.964365	-0.925854
H	-1.055468	-1.278007	-0.458998
H	-3.466528	2.152535	0.509491
H	0.690028	2.633392	-0.357169
H	-1.504445	3.568210	0.269861
H	-3.230325	-1.548065	-0.049581
H	3.089062	-0.757645	-1.612925
H	5.076397	-1.780871	-1.858816
H	4.467302	0.930864	1.416900
H	7.446403	-1.960138	-1.262189
H	6.819411	0.729293	2.003905
H	8.345170	-0.706110	0.684593
H	-7.189954	-0.719328	1.190342
H	-7.212324	-2.390944	0.641965
H	-8.647266	-1.024902	-0.809933
H	-7.281801	-1.626054	-1.744688
H	-7.319195	0.059706	-1.204309

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	C16	1.354644
O1	C8	1.382308
O2	C21	1.436744
O2	C17	1.332213
O3	C16	1.206917
O4	C17	1.212119
N5	C7	1.394338
N5	C17	1.357794
N5	H27	1.009930
N6	C13	1.400250
N6	H28	1.010101
N6	C16	1.348051
C7	C10	1.394296
C7	C9	1.397334
C8	C11	1.385573
C8	C9	1.379573
C9	H23	1.083585
C10	H24	1.076534
C10	C12	1.388030
C11	H25	1.081277
C11	C12	1.384107
C12	H26	1.081604
C13	C14	1.395680
C13	C15	1.393887
C14	H29	1.083350
C14	C18	1.383941
C15	C19	1.388589
C15	H30	1.077901
C18	C20	1.388420
C18	H31	1.081899
C19	H32	1.081987
C19	C20	1.386478
C20	H33	1.081385
C21	H34	1.090474
C21	H35	1.088183
C21	C22	1.510626
C22	H37	1.090121
C22	H36	1.090417
C22	H38	1.089285

Solvation input


CPCM Dielectric	-0.04184873Eh
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	-1029.90605067	Eh
Nuclear Repulsion	1618.73890366	Eh
Electronic Energy	-2648.64495433	Eh
One Electron Energy	-4616.55546857	Eh
Two Electron Energy	1967.91051425	Eh
Potential Energy	-2055.49330248	Eh
Kinetic Energy	1025.58725182	Eh
Virial Ratio	2.00421105
Dispersion correction	-0.013982529	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.27836	10.41049	0.13213
y	-3.37757	1.46252	-1.91505
z	-2.47642	0.80339	-1.67303
μ [Debye]			6.47231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.90605067	Eh
Final Single Point Energy	-1029.9200332
CPCM Dielectric	-0.04184873	Eh
Nuclear Repulsion	1618.73890366	Eh
Dispersion correction	-0.013982529	Eh

Report data

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