diphenamid_CONF4_water

Title:	diphenamid_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379571
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H17NO
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
diphenamid_CONF4_water
O	1.581063	1.123947	1.237261
N	0.811298	2.552214	-0.328173
C	0.269718	0.157281	-0.518127
C	-1.219575	0.150780	-0.243100
C	0.961320	-1.140414	-0.156708
C	0.941873	1.323653	0.207077
C	-2.094939	-0.254261	-1.247393
C	0.538432	-1.959225	0.884365
C	-1.744787	0.523269	0.991959
C	2.082834	-1.519475	-0.891054
C	-3.463707	-0.290507	-1.025593
C	1.222175	-3.131232	1.183719
C	-3.115350	0.491080	1.214691
C	2.770264	-2.686717	-0.592528
C	1.315890	3.696531	0.408596
C	-0.129076	2.881784	-1.382168
C	-3.979270	0.083946	0.208428
C	2.340436	-3.498798	0.448614
H	0.402587	0.287552	-1.594792
H	-1.699202	-0.540857	-2.214602
H	-0.333606	-1.695097	1.468941
H	-1.091198	0.840828	1.795244
H	2.421421	-0.892728	-1.708055
H	-4.128008	-0.605145	-1.819889
H	0.877946	-3.758259	1.996067
H	-3.506387	0.785854	2.179824
H	3.638130	-2.964232	-1.176706
H	1.574284	4.485323	-0.295192
H	0.568614	4.089896	1.101741
H	2.208916	3.440958	0.969944
H	-0.258047	2.068735	-2.088834
H	-1.107994	3.153083	-0.981481
H	0.254443	3.733052	-1.941888
H	-5.047043	0.061638	0.382609
H	2.869403	-4.413905	0.680951

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	C6	1.228709
N2	C15	1.451517
N2	C6	1.346441
N2	C16	1.450457
C3	H19	1.092626
C3	C4	1.514489
C3	C5	1.514249
C3	C6	1.529097
C4	C7	1.392453
C4	C9	1.392827
C5	C10	1.393106
C5	C8	1.390366
C7	H20	1.083623
C7	C11	1.387096
C8	C12	1.389503
C8	H21	1.082563
C9	C13	1.388916
C9	H22	1.083185
C10	C14	1.387131
C10	H23	1.083948
C11	H24	1.082219
C11	C17	1.388823
C12	H25	1.082389
C12	C18	1.387801
C13	H26	1.082258
C13	C17	1.387329
C14	H27	1.082345
C14	C18	1.388598
C15	H29	1.092523
C15	H30	1.085322
C15	H28	1.088245
C16	H33	1.088591
C16	H32	1.091986
C16	H31	1.084924
C17	H34	1.082116
C18	H35	1.082223

Solvation input


CPCM Dielectric	-0.03612429Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-749.99436656	Eh
Nuclear Repulsion	1277.28803266	Eh
Electronic Energy	-2027.28239922	Eh
One Electron Energy	-3552.60229459	Eh
Two Electron Energy	1525.31989537	Eh
Potential Energy	-1496.57760868	Eh
Kinetic Energy	746.58324212	Eh
Virial Ratio	2.00456898
Dispersion correction	-0.016641952	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.82213	0.62539	-1.19674
y	7.62488	-6.50350	1.12139
z	-3.41662	1.63495	-1.78167
μ [Debye]			6.15516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-749.99436656	Eh
Final Single Point Energy	-750.01100851
CPCM Dielectric	-0.03612429	Eh
Nuclear Repulsion	1277.28803266	Eh
Dispersion correction	-0.016641952	Eh

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