Imicyafos_CONF638_water

Title:	Imicyafos_CONF638_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382953
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H21N4O2PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Imicyafos_CONF638_water
S	2.144238	1.167237	0.388958
P	1.231381	-0.143820	-0.925927
O	0.914197	0.881686	-2.096811
O	2.036924	-1.346834	-1.262718
N	-0.254043	-0.666248	-0.303863
N	-2.064714	-0.612863	0.953394
N	-1.189875	1.416855	0.017623
N	-2.722291	3.176352	0.800858
C	-0.574524	-2.081758	-0.091159
C	-1.673604	-2.014282	0.963811
C	-1.224019	0.132951	0.244705
C	-3.243751	-0.174241	1.678272
C	-4.491508	-0.120758	0.817513
C	3.161706	-0.009630	1.353933
C	-0.069248	0.622678	-3.125351
C	2.379821	-0.870669	2.328512
C	0.290255	-0.547309	-4.007758
C	3.315310	-1.728160	3.168105
C	-2.040781	2.289931	0.474153
H	-0.927434	-2.527025	-1.020808
H	0.288427	-2.641742	0.257468
H	-1.315725	-2.293284	1.956532
H	-2.519342	-2.652109	0.712085
H	-3.380212	-0.882808	2.495041
H	-3.049963	0.787751	2.149185
H	-4.393869	0.605489	0.010485
H	-4.710360	-1.094066	0.377843
H	-5.345283	0.170030	1.429363
H	3.857653	0.638731	1.890009
H	3.752104	-0.611397	0.664141
H	-0.105149	1.544114	-3.703151
H	-1.048030	0.483070	-2.664045
H	1.687024	-1.518849	1.787143
H	1.773678	-0.233078	2.974796
H	3.997930	-1.113606	3.756828
H	2.753012	-2.354584	3.860619
H	3.917832	-2.387722	2.541895
H	-0.414948	-0.584288	-4.838564
H	1.291433	-0.441880	-4.424954
H	0.226857	-1.500234	-3.482459

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	P2	2.069082
S1	C14	1.830692
P2	O3	1.588470
P2	O4	1.486462
P2	N5	1.693038
O3	C15	1.446424
N5	C9	1.466840
N5	C11	1.371313
N6	C12	1.451883
N6	C10	1.455009
N6	C11	1.328626
N7	C19	1.301815
N7	C11	1.304278
N8	C19	1.164875
C9	H20	1.089521
C9	C10	1.524956
C9	H21	1.086189
C10	H23	1.088789
C10	H22	1.091519
C12	H25	1.088458
C12	C13	1.516794
C12	H24	1.089863
C13	H28	1.089885
C13	H26	1.090074
C13	H27	1.090199
C14	H30	1.089269
C14	H29	1.091830
C14	C16	1.517411
C15	H31	1.088203
C15	C17	1.508892
C15	H32	1.091012
C16	C18	1.521626
C16	H33	1.092330
C16	H34	1.091611
C17	H39	1.089736
C17	H40	1.089965
C17	H38	1.090375
C18	H37	1.090960
C18	H36	1.090028
C18	H35	1.090982

Solvation input


CPCM Dielectric	-0.05540645Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1541.03424821	Eh
Nuclear Repulsion	1933.58335044	Eh
Electronic Energy	-3474.61759865	Eh
One Electron Energy	-5956.90722397	Eh
Two Electron Energy	2482.28962532	Eh
Potential Energy	-3076.97650089	Eh
Kinetic Energy	1535.94225269	Eh
Virial Ratio	2.00331523
Dispersion correction	-0.021588564	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.39760	4.52223	-0.87538
y	-17.29687	13.12343	-4.17343
z	6.89694	-6.03173	0.86522
μ [Debye]			11.05972

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.03424821	Eh
Final Single Point Energy	-1541.05583677
CPCM Dielectric	-0.05540645	Eh
Nuclear Repulsion	1933.58335044	Eh
Dispersion correction	-0.021588564	Eh

Report data

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