Imicyafos_CONF189_water

Title:	Imicyafos_CONF189_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383008
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_CONF189_water
S	1.897113	0.811099	0.077936
P	0.992787	-0.698490	-1.016379
O	0.630764	-0.006274	-2.398410
O	1.777331	-1.958789	-1.065509
N	-0.536279	-1.022853	-0.378933
N	-2.447108	-0.687475	0.680515
N	-1.346920	1.131705	-0.447642
N	-2.732758	3.107281	0.033792
C	-0.942815	-2.355640	0.078906
C	-2.015222	-2.015428	1.099855
C	-1.482427	-0.095281	-0.034448
C	-3.456528	0.002766	1.467329
C	-2.916261	0.611457	2.749763
C	2.809655	-0.169268	1.329175
C	1.611067	0.671318	-3.220448
C	1.938129	-0.890346	2.342855
C	1.301302	2.145028	-3.281600
C	0.976478	0.011016	3.096773
C	-2.128523	2.128048	-0.144486
H	-1.340255	-2.932035	-0.756619
H	-0.115832	-2.903226	0.521035
H	-1.614449	-1.982051	2.116728
H	-2.846765	-2.716552	1.075731
H	-3.945973	0.753284	0.849977
H	-4.221484	-0.738228	1.697002
H	-2.171269	1.383377	2.556070
H	-3.734688	1.071134	3.303928
H	-2.465094	-0.144259	3.393151
H	3.430551	0.580459	1.823645
H	3.480263	-0.854672	0.813759
H	1.545894	0.214284	-4.206823
H	2.621003	0.497147	-2.843387
H	2.621030	-1.369678	3.049711
H	1.393129	-1.704476	1.860275
H	0.420206	-0.555936	3.843655
H	1.507920	0.810886	3.616044
H	0.250343	0.477666	2.430279
H	2.002312	2.628639	-3.962564
H	0.293163	2.325936	-3.654988
H	1.402069	2.622603	-2.306413

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	C14	1.832881
S1	P2	2.072243
P2	O4	1.485354
P2	O3	1.587524
P2	N5	1.688073
O3	C15	1.447712
N5	C11	1.369035
N5	C9	1.466700
N6	C11	1.338834
N6	C10	1.458023
N6	C12	1.454111
N7	C11	1.301763
N7	C19	1.302116
N8	C19	1.164380
C9	H21	1.085923
C9	H20	1.090088
C9	C10	1.519256
C10	H23	1.087943
C10	H22	1.093510
C12	C13	1.518891
C12	H24	1.088098
C12	H25	1.089486
C13	H26	1.090133
C13	H27	1.090057
C13	H28	1.090232
C14	C16	1.518900
C14	H30	1.088645
C14	H29	1.091835
C15	H32	1.092008
C15	C17	1.507155
C15	H31	1.089065
C16	C18	1.518426
C16	H33	1.093507
C16	H34	1.092115
C17	H39	1.090179
C17	H38	1.090416
C17	H40	1.090514
C18	H36	1.091726
C18	H35	1.090278
C18	H37	1.090527

Solvation input


CPCM Dielectric	-0.05176863Eh
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	-1541.03551371	Eh
Nuclear Repulsion	1969.17433587	Eh
Electronic Energy	-3510.20984958	Eh
One Electron Energy	-6028.42662912	Eh
Two Electron Energy	2518.21677954	Eh
Potential Energy	-3076.98300892	Eh
Kinetic Energy	1535.94749521	Eh
Virial Ratio	2.00331263
Dispersion correction	-0.023516649	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.97738	1.32078	0.34340
y	-2.18431	-0.73680	-2.92112
z	15.42827	-13.65999	1.76827
μ [Debye]			8.72309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.03551371	Eh
Final Single Point Energy	-1541.05903036
CPCM Dielectric	-0.05176863	Eh
Nuclear Repulsion	1969.17433587	Eh
Dispersion correction	-0.023516649	Eh

Report data

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