fenamidone_CONF9_water

Title:	fenamidone_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422664
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H17N3OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
fenamidone_CONF9_water
S	-1.108230	-2.841046	-0.825060
O	0.217970	0.953637	2.039474
N	-0.602179	-0.799932	0.804926
N	1.246804	-1.698001	-0.099968
N	-1.941492	-0.677850	1.017142
C	1.677741	-0.620100	0.796981
C	0.384500	0.000472	1.316631
C	2.481823	0.422230	0.042855
C	2.406194	-1.227461	1.993313
C	-0.022141	-1.752028	-0.028434
C	3.767930	0.786735	0.422361
C	1.907161	1.049072	-1.062835
C	-2.599560	0.411417	0.426304
C	4.465696	1.758215	-0.286521
C	2.597183	2.023948	-1.764350
C	3.882687	2.382740	-1.377526
C	-3.735050	0.924247	1.049830
C	-2.185006	0.940916	-0.793081
C	0.075053	-3.836319	-1.754523
C	-4.441992	1.960216	0.460378
C	-2.895494	1.985623	-1.366361
C	-4.025758	2.502467	-0.748743
H	3.311250	-1.739862	1.670263
H	1.766104	-1.955780	2.491372
H	2.678404	-0.463330	2.720520
H	4.246384	0.320972	1.273010
H	0.908154	0.781043	-1.385903
H	-2.191068	-0.849219	1.983667
H	5.468213	2.025412	0.021610
H	2.130483	2.503685	-2.614728
H	4.424699	3.142836	-1.924668
H	-4.060913	0.514159	1.998652
H	-1.317699	0.547231	-1.306995
H	0.767999	-4.347748	-1.091462
H	0.620287	-3.233620	-2.476249
H	-0.513203	-4.579706	-2.288908
H	-5.320409	2.350645	0.957678
H	-2.560119	2.392934	-2.311392
H	-4.574629	3.316638	-1.202358

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C10	1.732098
S1	C19	1.804059
O2	C7	1.207790
N3	C7	1.369680
N3	N5	1.361506
N3	C10	1.391912
N4	C6	1.467002
N4	C10	1.272107
N5	C13	1.403084
N5	H28	1.012831
C6	C7	1.525653
C6	C8	1.517137
C6	C9	1.526677
C8	C12	1.394890
C8	C11	1.389590
C9	H25	1.089415
C9	H24	1.090058
C9	H23	1.089056
C11	C14	1.390383
C11	H26	1.081414
C12	C15	1.385149
C12	H27	1.083618
C13	C17	1.393240
C13	C18	1.392524
C14	C16	1.385721
C14	H29	1.082303
C15	C16	1.389563
C15	H30	1.082173
C16	H31	1.082075
C17	C20	1.385804
C17	H32	1.083800
C18	H33	1.082274
C18	C21	1.387392
C19	H36	1.088226
C19	H35	1.086929
C19	H34	1.086915
C20	C22	1.388978
C20	H37	1.082293
C21	C22	1.387832
C21	H38	1.082341
C22	H39	1.081619

Solvation input


CPCM Dielectric	-0.03994292Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1295.80027982	Eh
Nuclear Repulsion	1917.67126216	Eh
Electronic Energy	-3213.47154198	Eh
One Electron Energy	-5579.83951153	Eh
Two Electron Energy	2366.36796955	Eh
Potential Energy	-2587.00300642	Eh
Kinetic Energy	1291.20272660	Eh
Virial Ratio	2.00356067
Dispersion correction	-0.019999372	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.42608	-5.62459	-0.19851
y	0.90994	-2.16046	-1.25052
z	-2.93391	2.49367	-0.44025
μ [Debye]			3.40735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1295.80027982	Eh
Final Single Point Energy	-1295.8202792
CPCM Dielectric	-0.03994292	Eh
Nuclear Repulsion	1917.67126216	Eh
Dispersion correction	-0.019999372	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License