Fenamidone_0c

Title:	Fenamidone_0c
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285344
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_0c
C	-0.222898	3.982256	-1.638638
S	1.019672	3.034221	-0.747679
C	-0.024823	1.901988	0.010671
N	-1.282894	1.764569	-0.046512
C	-1.674026	0.653995	0.814533
C	-2.518265	1.201752	1.974511
C	-0.349941	0.147490	1.326229
O	-0.094735	-0.857253	2.082749
N	0.600812	0.913142	0.859740
N	1.961641	0.758533	0.992678
C	2.528529	-0.399345	0.376567
C	3.672394	-0.947112	0.936966
C	4.274913	-2.034533	0.327538
C	3.735946	-2.581102	-0.827723
C	2.592355	-2.025685	-1.377342
C	1.985725	-0.928848	-0.783887
C	-2.324705	-0.500238	0.052984
C	-2.130635	-0.629255	-1.317176
C	-2.647873	-1.723120	-1.992665
C	-3.351662	-2.701201	-1.306904
C	-3.548729	-2.577394	0.059052
C	-3.039633	-1.480398	0.738328
H	0.327925	4.753195	-2.172485
H	-0.922729	4.438862	-0.944449
H	-0.751503	3.348562	-2.345256
H	-2.001264	2.030032	2.456965
H	-2.735405	0.443625	2.724770
H	-3.456187	1.567853	1.563811
H	2.256405	0.918284	1.944490
H	4.094831	-0.526155	1.841879
H	5.168500	-2.459794	0.764790
H	4.207189	-3.433485	-1.297491
H	2.168020	-2.439809	-2.282446
H	1.106342	-0.492102	-1.241562
H	-1.597396	0.139365	-1.860057
H	-2.503325	-1.808070	-3.061607
H	-3.755142	-3.553214	-1.837569
H	-4.112209	-3.327023	0.598560
H	-3.249404	-1.384849	1.797722
H	-0.881496	-1.406623	2.216611

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	1.799044
C1	H23	1.087541
C1	H25	1.086416
C1	H24	1.086347
S2	C3	1.716979
C3	N9	1.445736
C3	N4	1.266845
N4	C5	1.458683
C5	C6	1.535684
C5	C17	1.528265
C5	C7	1.507177
C6	H26	1.089082
C6	H27	1.088483
C6	H28	1.087383
C7	N9	1.306815
C7	O8	1.283340
O8	H40	0.968875
N9	N10	1.376020
N10	C11	1.428858
N10	H29	1.009134
C11	C12	1.386551
C11	C16	1.386241
C12	C13	1.384527
C12	H30	1.083755
C13	C14	1.387030
C13	H31	1.081912
C14	C15	1.385052
C14	H32	1.081346
C15	C16	1.386809
C15	H33	1.082022
C16	H34	1.083295
C17	C22	1.393389
C17	C18	1.389837
C18	C19	1.385771
C18	H35	1.081592
C19	C20	1.386445
C19	H36	1.082011
C20	C21	1.385640
C20	H37	1.081817
C21	C22	1.387081
C21	H38	1.081907
C22	H39	1.084181

Total SCF energy

	Value	Units
Total Energy	-1296.12744345	Eh
Nuclear Repulsion	1941.60102906	Eh
Electronic Energy	-3237.72847251	Eh
One Electron Energy	-5604.84071220	Eh
Two Electron Energy	2367.11223969	Eh
Potential Energy	-2586.87750231	Eh
Kinetic Energy	1290.75005886	Eh
Virial Ratio	2.00416609
Dispersion correction	-0.021083661	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-6.56691	5.82577	-0.74114
y	-3.11189	3.14115	0.02926
z	-1.10639	2.27676	1.17038
μ [Debye]			3.52195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1296.12744345	Eh
Final Single Point Energy	-1296.15184652
Nuclear Repulsion	1941.60102906	Eh
Zero point vibrational energy	0.32632447	Eh
Dispersion correction	-0.021083661	Eh


Total enthalpy	-1295.8045613	Eh
Final Gibbs free energy	-1295.872056	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License