phenmedipham_CONF39_water

Title:	phenmedipham_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402722
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_CONF39_water
O	-0.277726	-1.774449	0.654313
O	-0.889803	-0.337028	-0.973981
O	5.149862	1.985740	0.205444
O	3.000107	1.803517	0.837562
N	-2.293537	-0.892291	0.750535
N	4.126183	0.074885	-0.161353
C	-3.444869	-0.142616	0.475615
C	-4.663017	1.635752	-0.623303
C	-3.483742	0.921964	-0.422317
C	3.160599	-0.927106	-0.239602
C	0.994820	-1.874224	0.114709
C	-4.596610	-0.487043	1.182311
C	-5.808188	1.278264	0.081893
C	1.867702	-0.808419	0.263867
C	-5.766875	0.223973	0.982536
C	-4.677239	2.803027	-1.565593
C	3.543320	-2.117590	-0.865471
C	1.353026	-3.055454	-0.502629
C	2.650390	-3.164699	-0.987111
C	-1.146233	-0.932785	0.044478
C	3.998167	1.329486	0.338904
C	5.187691	3.324142	0.698243
H	-2.601489	1.216059	-0.969215
H	-4.576357	-1.312234	1.883950
H	-6.730735	1.824718	-0.070789
H	1.536758	0.084168	0.770355
H	-6.656211	-0.053503	1.532805
H	-2.352029	-1.508296	1.549293
H	4.548577	-2.220734	-1.255416
H	0.646585	-3.868606	-0.599064
H	-5.647786	2.917156	-2.047432
H	-4.470226	3.734382	-1.034422
H	-3.923370	2.701813	-2.345561
H	2.967144	-4.078311	-1.471333
H	5.028798	-0.160272	-0.548969
H	6.191359	3.684940	0.493819
H	5.007191	3.361104	1.772174
H	4.468444	3.962236	0.185473

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	1.354475
O1	C11	1.385821
O2	C20	1.207452
O3	C22	1.426745
O3	C21	1.332247
O4	C21	1.212225
N5	H28	1.010395
N5	C7	1.401128
N5	C20	1.347762
N6	C21	1.356713
N6	H35	1.010079
N6	C10	1.393722
C7	C12	1.394474
C7	C9	1.393242
C8	C9	1.393046
C8	C13	1.391587
C8	C16	1.500215
C9	H23	1.078870
C10	C14	1.392534
C10	C17	1.398370
C11	C14	1.385681
C11	C18	1.380117
C12	C15	1.383826
C12	H24	1.083350
C13	C15	1.387225
C13	H25	1.083059
C14	H26	1.078316
C15	H27	1.081992
C16	H32	1.091979
C16	H31	1.089567
C16	H33	1.089455
C17	H29	1.083161
C17	C19	1.381506
C18	H30	1.081469
C18	C19	1.389176
C19	H34	1.081430
C22	H37	1.089621
C22	H36	1.085962
C22	H38	1.089685

Solvation input


CPCM Dielectric	-0.04338649Eh
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	-1029.90537029	Eh
Nuclear Repulsion	1663.17707977	Eh
Electronic Energy	-2693.08245005	Eh
One Electron Energy	-4706.43413597	Eh
Two Electron Energy	2013.35168592	Eh
Potential Energy	-2055.48976766	Eh
Kinetic Energy	1025.58439737	Eh
Virial Ratio	2.00421318
Dispersion correction	-0.014122097	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.07808	7.22165	1.14357
y	9.57779	-10.25573	-0.67795
z	-2.27641	2.79493	0.51852
μ [Debye]			3.62706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.90537029	Eh
Final Single Point Energy	-1029.91949239
CPCM Dielectric	-0.04338649	Eh
Nuclear Repulsion	1663.17707977	Eh
Dispersion correction	-0.014122097	Eh

Report data

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