Fenamidone_0e

Title:	Fenamidone_0e
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285342
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C17H18N3OS
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

40
Fenamidone_0e
C	-2.852380	-2.268339	-1.218409
S	-1.120128	-2.738294	-1.388449
C	-0.200643	-1.836732	-0.266955
N	1.115766	-1.926700	-0.284705
C	1.778854	-1.037664	0.673681
C	2.684539	-1.823902	1.616606
C	0.559463	-0.486658	1.407854
O	0.488680	0.196626	2.373546
N	-0.577284	-0.982569	0.706495
N	-1.870729	-0.642809	1.016674
C	-2.304520	0.637304	0.550253
C	-3.436814	1.184716	1.139098
C	-3.932681	2.389213	0.674616
C	-3.310201	3.049111	-0.376634
C	-2.184618	2.494153	-0.958193
C	-1.675512	1.285309	-0.501026
C	2.480123	0.127194	-0.027290
C	2.417427	0.301114	-1.404447
C	3.054120	1.379540	-2.002623
C	3.745086	2.295764	-1.229151
C	3.795772	2.133766	0.147922
C	3.167286	1.057049	0.748080
H	-3.324056	-2.823033	-2.028706
H	-2.989015	-1.203449	-1.378674
H	-3.257938	-2.585853	-0.265737
H	2.146321	-2.655953	2.069634
H	3.040501	-1.173234	2.411483
H	3.546803	-2.205120	1.071262
H	-2.020876	-0.771226	2.008064
H	-3.926545	0.672185	1.958720
H	-4.811295	2.816230	1.139723
H	-3.700654	3.991652	-0.735000
H	-1.686766	3.002388	-1.773410
H	-0.783909	0.879112	-0.962701
H	1.877602	-0.394271	-2.034368
H	3.007090	1.498520	-3.077000
H	4.241072	3.136419	-1.695720
H	4.325871	2.850647	0.760643
H	3.200788	0.957812	1.824887
H	1.616672	-2.481164	-0.958744

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	S2	1.802906
C1	H23	1.089378
C1	H24	1.085516
C1	H25	1.082994
S2	C3	1.707634
C3	N9	1.348724
C3	N4	1.319599
N4	C5	1.465802
N4	H40	1.006313
C5	C17	1.529717
C5	C7	1.526280
C5	C6	1.525629
C6	H26	1.089597
C6	H28	1.089140
C6	H27	1.087156
C7	N9	1.424790
C7	O8	1.185094
N9	N10	1.372825
N10	C11	1.429830
N10	H29	1.010885
C11	C12	1.388700
C11	C16	1.385911
C12	C13	1.382910
C12	H30	1.083653
C13	C14	1.388551
C13	H31	1.081957
C14	C15	1.383158
C14	H32	1.081325
C15	C16	1.389062
C15	H33	1.082007
C16	H34	1.083095
C17	C22	1.392129
C17	C18	1.389511
C18	C19	1.387874
C18	H35	1.082484
C19	C20	1.383893
C19	H36	1.081968
C20	C21	1.387495
C20	H37	1.081845
C21	C22	1.383656
C21	H38	1.081827
C22	H39	1.081889

Total SCF energy

	Value	Units
Total Energy	-1296.15626193	Eh
Nuclear Repulsion	1947.79903253	Eh
Electronic Energy	-3243.95529446	Eh
One Electron Energy	-5617.08651222	Eh
Two Electron Energy	2373.13121776	Eh
Potential Energy	-2586.93557854	Eh
Kinetic Energy	1290.77931660	Eh
Virial Ratio	2.00416566
Dispersion correction	-0.022181685	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.54529	-0.80728	-0.26199
y	3.36622	-5.29059	-1.92437
z	-1.45780	0.77924	-0.67856
μ [Debye]			5.22911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1296.15626193	Eh
Final Single Point Energy	-1296.18181243
Nuclear Repulsion	1947.79903253	Eh
Zero point vibrational energy	0.32697388	Eh
Dispersion correction	-0.022181685	Eh


Total enthalpy	-1295.83396911	Eh
Final Gibbs free energy	-1295.90132919	Eh

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