fenamidone_CONF6_octanol

Title:	fenamidone_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422674
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_CONF6_octanol
S	-1.157690	-2.514267	-0.933353
O	0.362873	0.803553	2.415198
N	-0.565635	-0.658900	0.906463
N	1.230058	-1.577434	-0.075056
N	-1.874859	-0.431001	1.155388
C	1.725874	-0.602049	0.890515
C	0.470645	-0.016912	1.540818
C	2.513336	0.504877	0.205597
C	2.566043	-1.320436	1.946853
C	-0.035355	-1.557344	-0.020088
C	3.057616	1.544435	0.959207
C	2.710438	0.503270	-1.171190
C	-2.622112	0.359851	0.285971
C	3.773537	2.560915	0.345637
C	3.435734	1.518243	-1.782715
C	3.966541	2.552732	-1.029309
C	-4.013558	0.316478	0.378701
C	-2.023010	1.213587	-0.638098
C	0.006989	-3.483534	-1.912173
C	-4.789931	1.119054	-0.439797
C	-2.815976	2.009476	-1.452817
C	-4.199588	1.972575	-1.363208
H	3.429693	-1.785305	1.472393
H	1.983931	-2.099373	2.440903
H	2.922298	-0.628864	2.708796
H	2.924654	1.573976	2.032445
H	2.303888	-0.295436	-1.774876
H	-2.351016	-1.166385	1.659487
H	4.182069	3.362990	0.946404
H	3.583430	1.495559	-2.854736
H	4.527848	3.345416	-1.506997
H	-4.485200	-0.348745	1.092725
H	-0.946109	1.273019	-0.730874
H	0.650049	-4.086285	-1.275774
H	0.608761	-2.843853	-2.552992
H	-0.594780	-4.143042	-2.534692
H	-5.868138	1.071209	-0.355451
H	-2.336390	2.669160	-2.164675
H	-4.808931	2.597497	-2.002324

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	1.734759
S1	C19	1.803897
O2	C7	1.203876
N3	C7	1.374202
N3	N5	1.352024
N3	C10	1.395312
N4	C6	1.459293
N4	C10	1.266766
N5	C13	1.392738
N5	H28	1.010758
C6	C7	1.529993
C6	C9	1.528991
C6	C8	1.521346
C8	C12	1.390825
C8	C11	1.394579
C9	H25	1.088920
C9	H24	1.090726
C9	H23	1.089544
C11	C14	1.386450
C11	H26	1.081846
C12	C15	1.389312
C12	H27	1.080579
C13	C18	1.393446
C13	C17	1.395207
C14	H29	1.082194
C14	C16	1.388450
C15	C16	1.385476
C15	H30	1.082385
C16	H31	1.082404
C17	H32	1.083881
C17	C20	1.384493
C18	H33	1.082523
C18	C21	1.387805
C19	H36	1.088396
C19	H35	1.087185
C19	H34	1.087124
C20	H37	1.082559
C20	C22	1.389133
C21	H38	1.082556
C21	C22	1.387002
C22	H39	1.081802

Solvation input


CPCM Dielectric	-0.03121701Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1295.80663985	Eh
Nuclear Repulsion	1916.71022568	Eh
Electronic Energy	-3212.51686553	Eh
One Electron Energy	-5577.72312359	Eh
Two Electron Energy	2365.20625806	Eh
Potential Energy	-2587.01986445	Eh
Kinetic Energy	1291.21322460	Eh
Virial Ratio	2.00355744
Dispersion correction	-0.019803509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.28773	-5.62076	-0.33303
y	-0.21060	-1.39816	-1.60876
z	-4.58260	3.59522	-0.98738
μ [Debye]			4.87199

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1295.80663985	Eh
Final Single Point Energy	-1295.82644336
CPCM Dielectric	-0.03121701	Eh
Nuclear Repulsion	1916.71022568	Eh
Dispersion correction	-0.019803509	Eh

Report data

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