fenamidone_CONF5_octanol

Title:	fenamidone_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422675
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_CONF5_octanol
S	-0.833037	-2.534621	-1.291152
O	0.052095	1.992049	0.473898
N	-0.535567	-0.025517	-0.443494
N	1.115267	-1.390505	0.207898
N	-1.711350	0.283550	-1.050604
C	1.414372	-0.069495	0.754710
C	0.266412	0.822652	0.277990
C	2.747062	0.455367	0.246300
C	1.390323	-0.138759	2.284050
C	0.029045	-1.294834	-0.438684
C	3.190015	1.722512	0.625337
C	3.554753	-0.316689	-0.582124
C	-2.834413	0.502393	-0.241929
C	4.410458	2.205378	0.177783
C	4.780937	0.165870	-1.021932
C	5.213451	1.427818	-0.645960
C	-2.962279	-0.088657	1.012786
C	-3.876305	1.280191	-0.744449
C	0.268213	-3.928143	-0.974200
C	-4.122838	0.103465	1.748718
C	-5.030692	1.459639	-0.000158
C	-5.164589	0.872835	1.251494
H	0.424888	-0.498254	2.642762
H	1.574463	0.839198	2.726522
H	2.162581	-0.824619	2.630486
H	2.586879	2.346195	1.272154
H	3.232195	-1.303444	-0.883613
H	-1.595643	0.931934	-1.819191
H	4.735884	3.193256	0.478106
H	5.397954	-0.452245	-1.661896
H	6.168374	1.803944	-0.990078
H	-2.170826	-0.700585	1.426600
H	-3.780135	1.747878	-1.717545
H	0.352753	-4.132634	0.090265
H	1.253820	-3.758916	-1.401117
H	-0.183896	-4.788396	-1.464330
H	-4.208905	-0.361842	2.722500
H	-5.829499	2.069247	-0.402987
H	-6.066416	1.015724	1.831859

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	C19	1.804193
S1	C10	1.734058
O2	C7	1.204907
N3	C10	1.389236
N3	N5	1.358886
N3	C7	1.372261
N4	C6	1.460662
N4	C10	1.267714
N5	C13	1.401113
N5	H28	1.012184
C6	C8	1.519876
C6	C9	1.531097
C6	C7	1.530033
C8	C11	1.394824
C8	C12	1.390943
C9	H25	1.089405
C9	H23	1.090860
C9	H24	1.089077
C11	H26	1.082186
C11	C14	1.386703
C12	H27	1.081029
C12	C15	1.389180
C13	C18	1.393928
C13	C17	1.392839
C14	C16	1.388506
C14	H29	1.082589
C15	C16	1.385978
C15	H30	1.082742
C16	H31	1.082481
C17	H32	1.082634
C17	C20	1.387589
C18	C21	1.385200
C18	H33	1.083926
C19	H34	1.087221
C19	H35	1.087344
C19	H36	1.088423
C20	H37	1.082668
C20	C22	1.387230
C21	C22	1.388848
C21	H38	1.082583
C22	H39	1.081912

Solvation input


CPCM Dielectric	-0.02931865Eh
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	-1295.80863717	Eh
Nuclear Repulsion	1895.56997147	Eh
Electronic Energy	-3191.37860864	Eh
One Electron Energy	-5535.45203570	Eh
Two Electron Energy	2344.07342706	Eh
Potential Energy	-2587.01976116	Eh
Kinetic Energy	1291.21112399	Eh
Virial Ratio	2.00356062
Dispersion correction	-0.019465086	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.73614	-3.77364	-0.03750
y	-2.29643	1.20431	-1.09211
z	5.25613	-5.79523	-0.53910
μ [Debye]			3.09719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1295.80863717	Eh
Final Single Point Energy	-1295.82810226
CPCM Dielectric	-0.02931865	Eh
Nuclear Repulsion	1895.56997147	Eh
Dispersion correction	-0.019465086	Eh

Report data

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