phenmedipham_CONF17_water

Title:	phenmedipham_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402726
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_CONF17_water
O	-0.178157	-0.713234	0.943034
O	-1.294302	-0.542651	-1.012714
O	5.997586	1.348439	-0.013134
O	3.861916	1.893414	0.433454
N	-2.277585	-0.063356	1.002034
N	4.468030	-0.213847	-0.232665
C	-3.572928	0.326125	0.635024
C	-5.479977	0.360119	-0.852899
C	-4.174301	-0.031410	-0.571057
C	3.259040	-0.907368	-0.223142
C	0.947689	-1.211133	0.310018
C	-4.291296	1.070804	1.567341
C	-6.187882	1.106803	0.086278
C	2.075635	-0.408995	0.320748
C	-5.593039	1.453343	1.288884
C	-6.120043	-0.018245	-2.155779
C	3.268547	-2.189468	-0.775902
C	0.939489	-2.484527	-0.228644
C	2.121447	-2.961966	-0.775288
C	-1.271462	-0.445621	0.190417
C	4.696468	1.083088	0.092632
C	6.412394	2.679110	0.289938
H	-3.642915	-0.627406	-1.297388
H	-3.833138	1.348832	2.508757
H	-7.205827	1.412427	-0.122271
H	2.020114	0.571778	0.765402
H	-6.144149	2.029769	2.020217
H	-2.051616	0.034142	1.981848
H	4.181864	-2.584935	-1.203076
H	0.047638	-3.096077	-0.211693
H	-6.290425	0.861354	-2.778986
H	-5.500806	-0.710021	-2.725013
H	-7.090927	-0.489184	-1.998313
H	2.150257	-3.954043	-1.204654
H	5.269934	-0.742800	-0.544386
H	7.491076	2.686775	0.163707
H	6.172039	2.951024	1.317278
H	5.968823	3.403709	-0.392395

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	1.354018
O1	C11	1.384248
O2	C20	1.207253
O3	C22	1.426395
O3	C21	1.332106
O4	C21	1.212132
N5	H28	1.010249
N5	C20	1.348010
N5	C7	1.401537
N6	C21	1.356482
N6	H35	1.009956
N6	C10	1.393815
C7	C12	1.392772
C7	C9	1.394314
C8	C13	1.393097
C8	C9	1.391948
C8	C16	1.500113
C9	H23	1.079416
C10	C14	1.394503
C10	C17	1.396214
C11	C14	1.384125
C11	C18	1.382663
C12	H24	1.083269
C12	C15	1.385067
C13	H25	1.083102
C13	C15	1.385709
C14	H26	1.078293
C15	H27	1.082052
C16	H32	1.089053
C16	H33	1.090502
C16	H31	1.091380
C17	H29	1.083060
C17	C19	1.382965
C18	H30	1.081517
C18	C19	1.387008
C19	H34	1.081389
C22	H37	1.089557
C22	H36	1.086070
C22	H38	1.089668

Solvation input


CPCM Dielectric	-0.04298888Eh
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	-1029.90524996	Eh
Nuclear Repulsion	1641.90702889	Eh
Electronic Energy	-2671.81227885	Eh
One Electron Energy	-4663.62051948	Eh
Two Electron Energy	1991.80824063	Eh
Potential Energy	-2055.48899455	Eh
Kinetic Energy	1025.58374459	Eh
Virial Ratio	2.00421370
Dispersion correction	-0.014013810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.82691	9.01845	1.19154
y	2.93030	-3.58488	-0.65458
z	-3.63264	4.44578	0.81314
μ [Debye]			4.02652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.90524996	Eh
Final Single Point Energy	-1029.91926377
CPCM Dielectric	-0.04298888	Eh
Nuclear Repulsion	1641.90702889	Eh
Dispersion correction	-0.014013810	Eh

Report data

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