desmedipham_CONF28_water

Title:	desmedipham_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402871
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_CONF28_water
O	1.074428	1.746936	-0.547637
O	-4.744937	-1.366166	-0.069638
O	1.423748	0.274180	1.127642
O	-2.608043	-1.406607	-0.766988
N	-3.537382	0.451936	0.197814
N	2.941122	0.581978	-0.562148
C	-2.476245	1.355314	0.221741
C	-0.202820	2.026012	-0.091789
C	-1.181165	1.049155	-0.187732
C	-2.755711	2.638554	0.701391
C	-0.458767	3.296485	0.383341
C	-1.758679	3.592181	0.773444
C	3.952202	-0.338225	-0.261596
C	3.867518	-1.303391	0.740831
C	5.100301	-0.277333	-1.053647
C	1.791660	0.802227	0.106591
C	-3.543784	-0.826613	-0.258263
C	4.923058	-2.185530	0.931658
C	6.142816	-1.164742	-0.852169
C	6.062610	-2.128304	0.144486
C	-4.932294	-2.724058	-0.501637
C	-6.328906	-3.137842	-0.116260
H	-0.929618	0.077370	-0.580225
H	-3.761495	2.887736	1.016277
H	0.327407	4.036782	0.440648
H	-1.995461	4.580256	1.143611
H	-4.409730	0.795871	0.572949
H	3.095117	1.146399	-1.385696
H	2.996548	-1.385922	1.369745
H	5.174906	0.469187	-1.835532
H	4.841110	-2.931341	1.711434
H	7.021224	-1.099482	-1.480291
H	6.875739	-2.823431	0.303214
H	-4.193217	-3.369173	-0.023948
H	-4.792302	-2.787343	-1.582239
H	-6.494198	-4.164596	-0.441371
H	-7.083544	-2.512469	-0.593035
H	-6.475857	-3.102881	0.963181

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	1.384573
O1	C16	1.354589
O2	C17	1.330213
O2	C21	1.437218
O3	C16	1.206954
O4	C17	1.212768
N5	C17	1.357474
N5	H27	1.009955
N5	C7	1.393799
N6	H28	1.010206
N6	C16	1.347956
N6	C13	1.399781
C7	C9	1.392348
C7	C10	1.398167
C8	C11	1.380347
C8	C9	1.385862
C9	H23	1.077819
C10	H24	1.082980
C10	C12	1.381546
C11	H25	1.081385
C11	C12	1.389024
C12	H26	1.081379
C13	C15	1.396132
C13	C14	1.394122
C14	H29	1.077466
C14	C18	1.388794
C15	H30	1.083606
C15	C19	1.383808
C18	H31	1.082128
C18	C20	1.386179
C19	H32	1.081849
C19	C20	1.388599
C20	H33	1.081469
C21	H35	1.091468
C21	C22	1.506737
C21	H34	1.091144
C22	H36	1.089607
C22	H38	1.089959
C22	H37	1.089901

Solvation input


CPCM Dielectric	-0.04304067Eh
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	-1029.90747786	Eh
Nuclear Repulsion	1651.93043067	Eh
Electronic Energy	-2681.83790853	Eh
One Electron Energy	-4683.69032936	Eh
Two Electron Energy	2001.85242083	Eh
Potential Energy	-2055.49869971	Eh
Kinetic Energy	1025.59122185	Eh
Virial Ratio	2.00420855
Dispersion correction	-0.013838465	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.40325	8.31023	-1.09302
y	-9.57326	10.41397	0.84071
z	-0.30990	-0.36316	-0.67305
μ [Debye]			3.90021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.90747786	Eh
Final Single Point Energy	-1029.92131632
CPCM Dielectric	-0.04304067	Eh
Nuclear Repulsion	1651.93043067	Eh
Dispersion correction	-0.013838465	Eh

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