fenamidone_CONF5_water

Title:	fenamidone_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422667
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_water
S	-0.814013	-2.558945	-1.313944
O	0.035410	1.987851	0.399430
N	-0.514027	-0.038646	-0.521897
N	1.096572	-1.403280	0.234799
N	-1.704287	0.249139	-1.115011
C	1.383332	-0.068108	0.755168
C	0.255978	0.813409	0.223187
C	2.723137	0.452409	0.263007
C	1.307899	-0.095126	2.283132
C	0.033569	-1.315430	-0.455910
C	3.194913	1.689687	0.702393
C	3.499078	-0.282106	-0.627649
C	-2.802322	0.484652	-0.273504
C	4.416567	2.175786	0.261161
C	4.725832	0.203659	-1.062886
C	5.190768	1.432273	-0.619820
C	-2.885331	-0.076207	0.998762
C	-3.860943	1.250309	-0.758524
C	0.263925	-3.964497	-0.971224
C	-4.018506	0.137602	1.771482
C	-4.987660	1.451052	0.022179
C	-5.076096	0.897501	1.293288
H	0.331563	-0.450979	2.614414
H	1.468127	0.894893	2.706428
H	2.071155	-0.764860	2.676446
H	2.615918	2.287053	1.394491
H	3.152760	-1.241687	-0.984605
H	-1.607339	0.899571	-1.884860
H	4.766064	3.137980	0.612353
H	5.318350	-0.386396	-1.750099
H	6.147090	1.809383	-0.957825
H	-2.080975	-0.679221	1.401533
H	-3.798344	1.691975	-1.746069
H	0.304190	-4.185059	0.092147
H	1.265059	-3.797692	-1.360295
H	-0.178049	-4.812835	-1.490121
H	-4.069036	-0.302058	2.759218
H	-5.799729	2.051384	-0.366952
H	-5.955043	1.058445	1.902721

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	1.804157
S1	C10	1.732324
O2	C7	1.207901
N3	C10	1.390825
N3	N5	1.360633
N3	C7	1.368962
N4	C6	1.461403
N4	C10	1.270737
N5	C13	1.403311
N5	H28	1.012486
C6	C8	1.519289
C6	C9	1.530063
C6	C7	1.526762
C8	C11	1.395166
C8	C12	1.390994
C9	H25	1.088944
C9	H23	1.090693
C9	H24	1.088573
C11	H26	1.082165
C11	C14	1.386873
C12	H27	1.080810
C12	C15	1.389361
C13	C18	1.393612
C13	C17	1.392880
C14	C16	1.388642
C14	H29	1.082267
C15	C16	1.386350
C15	H30	1.082360
C16	H31	1.082133
C17	H32	1.082977
C17	C20	1.388127
C18	C21	1.385383
C18	H33	1.083620
C19	H34	1.086751
C19	H35	1.086954
C19	H36	1.088243
C20	H37	1.082348
C20	C22	1.387304
C21	C22	1.389229
C21	H38	1.082256
C22	H39	1.081600

Solvation input


CPCM Dielectric	-0.03524635Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1295.79984590	Eh
Nuclear Repulsion	1900.23513761	Eh
Electronic Energy	-3196.03498351	Eh
One Electron Energy	-5544.91088886	Eh
Two Electron Energy	2348.87590536	Eh
Potential Energy	-2587.00640821	Eh
Kinetic Energy	1291.20656231	Eh
Virial Ratio	2.00355736
Dispersion correction	-0.019628074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.56416	-3.61863	-0.05447
y	-2.13875	0.95298	-1.18577
z	5.51355	-6.08466	-0.57111
μ [Debye]			3.34821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1295.7998459	Eh
Final Single Point Energy	-1295.81947397
CPCM Dielectric	-0.03524635	Eh
Nuclear Repulsion	1900.23513761	Eh
Dispersion correction	-0.019628074	Eh

Report data

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