diphenamid_CONF1_water

Title:	diphenamid_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379572
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_CONF1_water
O	-0.062369	2.010368	1.283804
N	1.588263	2.233122	-0.239167
C	0.024471	0.364505	-0.464937
C	-1.442061	0.099068	-0.205623
C	0.873753	-0.848791	-0.132028
C	0.511595	1.613947	0.271345
C	-2.360163	0.315701	-1.228123
C	1.480205	-1.022264	1.108441
C	-1.904284	-0.391066	1.014373
C	1.028564	-1.841293	-1.098141
C	-3.711056	0.047432	-1.044273
C	2.228510	-2.162695	1.374082
C	-3.252456	-0.657414	1.201883
C	1.773405	-2.980507	-0.833924
C	2.074005	3.476210	0.327837
C	2.282843	1.807396	-1.440593
C	-4.161494	-0.440069	0.173065
C	2.379322	-3.143974	0.405282
H	0.120828	0.538851	-1.539288
H	-2.015257	0.691290	-2.184272
H	1.376257	-0.272512	1.883160
H	-1.211097	-0.589861	1.821729
H	0.563456	-1.715649	-2.068883
H	-4.407591	0.215445	-1.855481
H	2.696821	-2.279866	2.342704
H	-3.594963	-1.041364	2.154198
H	1.886067	-3.738199	-1.598556
H	3.091241	3.354048	0.702197
H	2.085321	4.253703	-0.437527
H	1.443818	3.809763	1.144509
H	1.836108	2.233012	-2.341059
H	3.314473	2.149466	-1.383863
H	2.315617	0.726252	-1.538863
H	-5.212041	-0.655146	0.319955
H	2.966409	-4.029123	0.612469

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	1.229495
N2	C15	1.450071
N2	C16	1.451588
N2	C6	1.342838
C3	C6	1.529871
C3	C4	1.512751
C3	H19	1.092662
C3	C5	1.517958
C4	C7	1.391168
C4	C9	1.393654
C5	C10	1.393700
C5	C8	1.391632
C7	C11	1.389489
C7	H20	1.083627
C8	C12	1.389643
C8	H21	1.083108
C9	C13	1.386964
C9	H22	1.082521
C10	C14	1.386509
C10	H23	1.083721
C11	H24	1.082334
C11	C17	1.386529
C12	H25	1.082254
C12	C18	1.387165
C13	H26	1.082420
C13	C17	1.389984
C14	C18	1.389060
C14	H27	1.082336
C15	H28	1.090797
C15	H30	1.084134
C15	H29	1.091057
C16	H33	1.086096
C16	H32	1.088343
C16	H31	1.091586
C17	H34	1.082351
C18	H35	1.082167

Solvation input


CPCM Dielectric	-0.03529205Eh
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	-749.99391557	Eh
Nuclear Repulsion	1274.21368602	Eh
Electronic Energy	-2024.20760158	Eh
One Electron Energy	-3546.46049914	Eh
Two Electron Energy	1522.25289756	Eh
Potential Energy	-1496.56860719	Eh
Kinetic Energy	746.57469162	Eh
Virial Ratio	2.00457988
Dispersion correction	-0.016291765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.65188	-5.07631	1.57558
y	3.60705	-3.78795	-0.18090
z	-4.12626	2.24824	-1.87802
μ [Debye]			6.24793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-749.99391557	Eh
Final Single Point Energy	-750.01020733
CPCM Dielectric	-0.03529205	Eh
Nuclear Repulsion	1274.21368602	Eh
Dispersion correction	-0.016291765	Eh

Report data

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