fenamidone_CONF8_octanol

Title:	fenamidone_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422672
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_CONF8_octanol
S	-0.877934	-2.393999	-1.433155
O	0.168878	1.928027	0.734572
N	-0.503885	0.022716	-0.361112
N	1.064056	-1.474072	0.212916
N	-1.610107	0.454618	-1.022648
C	1.402337	-0.218766	0.883760
C	0.315305	0.766212	0.452159
C	2.749092	0.299343	0.405794
C	1.307399	-0.418303	2.394402
C	0.003311	-1.269823	-0.451317
C	3.613321	0.984367	1.253883
C	3.115413	0.131510	-0.929120
C	-2.784216	0.665963	-0.289195
C	4.824015	1.476181	0.782098
C	4.320081	0.628914	-1.401283
C	5.182677	1.300471	-0.545382
C	-3.750908	1.520917	-0.817013
C	-3.038576	-0.005392	0.904066
C	0.144824	-3.860419	-1.178104
C	-4.958174	1.693326	-0.160656
C	-4.251385	0.179949	1.552096
C	-5.219807	1.023494	1.027603
H	0.338443	-0.844917	2.654810
H	1.408948	0.522028	2.934130
H	2.083376	-1.103132	2.734817
H	3.362069	1.137318	2.294599
H	2.461950	-0.397124	-1.611408
H	-1.397709	1.161899	-1.715462
H	5.488664	1.996104	1.460157
H	4.586788	0.486842	-2.440815
H	6.126620	1.683440	-0.911350
H	-3.554378	2.052337	-1.741323
H	-2.305218	-0.675285	1.334676
H	-0.321166	-4.658354	-1.753244
H	0.168613	-4.147630	-0.129653
H	1.156382	-3.704639	-1.545062
H	-5.698201	2.361790	-0.582030
H	-4.437435	-0.348000	2.478804
H	-6.164343	1.158502	1.537638

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	1.733312
S1	C19	1.805955
O2	C7	1.204580
N3	C10	1.391417
N3	N5	1.359374
N3	C7	1.373051
N4	C6	1.462962
N4	C10	1.268110
N5	H28	1.012596
N5	C13	1.400411
C6	C8	1.520078
C6	C9	1.526718
C6	C7	1.529085
C8	C12	1.394401
C8	C11	1.391188
C9	H23	1.090269
C9	H25	1.089501
C9	H24	1.088963
C11	C14	1.389332
C11	H26	1.081486
C12	H27	1.082582
C12	C15	1.386208
C13	C17	1.394285
C13	C18	1.392583
C14	H29	1.082517
C14	C16	1.386260
C15	H30	1.082564
C15	C16	1.388390
C16	H31	1.082417
C17	H32	1.084150
C17	C20	1.384926
C18	C21	1.387516
C18	H33	1.082587
C19	H34	1.088408
C19	H35	1.087339
C19	H36	1.087279
C20	H37	1.082608
C20	C22	1.388915
C21	C22	1.387264
C21	H38	1.082651
C22	H39	1.081902

Solvation input


CPCM Dielectric	-0.03210446Eh
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	-1295.80816605	Eh
Nuclear Repulsion	1897.28295521	Eh
Electronic Energy	-3193.09112126	Eh
One Electron Energy	-5538.82290084	Eh
Two Electron Energy	2345.73177958	Eh
Potential Energy	-2587.01248676	Eh
Kinetic Energy	1291.20432071	Eh
Virial Ratio	2.00356554
Dispersion correction	-0.019423878	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.17725	-3.19706	-0.01981
y	-2.79682	1.77550	-1.02132
z	4.68013	-5.34668	-0.66655
μ [Debye]			3.10034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1295.80816605	Eh
Final Single Point Energy	-1295.82758993
CPCM Dielectric	-0.03210446	Eh
Nuclear Repulsion	1897.28295521	Eh
Dispersion correction	-0.019423878	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License