Imicyafos_CONF432_water

Title:	Imicyafos_CONF432_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382986
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_CONF432_water
S	1.972975	1.169219	0.617693
P	1.204401	-0.146559	-0.790455
O	0.917173	0.856824	-1.986849
O	2.050878	-1.329567	-1.093688
N	-0.304686	-0.703832	-0.249150
N	-2.250960	-0.675366	0.795354
N	-1.210026	1.379906	0.092136
N	-2.746361	3.151695	0.837407
C	-0.533344	-2.100155	0.127822
C	-2.013666	-2.078847	0.476453
C	-1.311201	0.087225	0.223924
C	-3.604238	-0.245661	1.110856
C	-4.486604	-0.071264	-0.111687
C	3.329859	0.151578	1.309134
C	0.629793	0.397973	-3.330175
C	2.871788	-0.937014	2.261469
C	-0.710400	-0.282809	-3.462614
C	4.065681	-1.679100	2.844012
C	-2.073380	2.258745	0.512880
H	-0.313019	-2.775821	-0.693334
H	0.081139	-2.370991	0.988172
H	-2.249567	-2.713251	1.327945
H	-2.632232	-2.386601	-0.369903
H	-4.019003	-1.007204	1.770433
H	-3.565901	0.668298	1.699991
H	-5.486257	0.227857	0.202874
H	-4.105764	0.698479	-0.783673
H	-4.580634	-0.999356	-0.675377
H	3.949529	0.882926	1.831588
H	3.929098	-0.247318	0.491858
H	1.437202	-0.254906	-3.664309
H	0.661986	1.303240	-3.932862
H	2.220454	-1.642519	1.740787
H	2.277782	-0.493501	3.062894
H	4.660562	-2.151029	2.060657
H	4.721388	-1.005555	3.397976
H	3.741687	-2.462391	3.529359
H	-1.517316	0.334238	-3.067291
H	-0.905907	-0.446964	-4.522725
H	-0.737486	-1.254950	-2.970908

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	2.074815
S1	C14	1.831616
P2	O3	1.587651
P2	O4	1.485928
P2	N5	1.697324
O3	C15	1.448329
N5	C9	1.464278
N5	C11	1.364787
N6	C12	1.454493
N6	C10	1.458686
N6	C11	1.338366
N7	C19	1.301831
N7	C11	1.303314
N8	C19	1.164294
C9	H20	1.085986
C9	C10	1.520970
C9	H21	1.091395
C10	H22	1.087730
C10	H23	1.092545
C12	H25	1.088058
C12	C13	1.517760
C12	H24	1.089504
C13	H26	1.089829
C13	H27	1.090463
C13	H28	1.089928
C14	H30	1.089103
C14	H29	1.091705
C14	C16	1.517170
C15	H32	1.088015
C15	H31	1.090782
C15	C17	1.509013
C16	H34	1.091709
C16	C18	1.521653
C16	H33	1.092283
C17	H39	1.090415
C17	H40	1.089755
C17	H38	1.090019
C18	H35	1.090984
C18	H36	1.091096
C18	H37	1.090054

Solvation input


CPCM Dielectric	-0.05271922Eh
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	-1541.03397912	Eh
Nuclear Repulsion	1930.75438678	Eh
Electronic Energy	-3471.78836591	Eh
One Electron Energy	-5951.57216701	Eh
Two Electron Energy	2479.78380110	Eh
Potential Energy	-3076.98987881	Eh
Kinetic Energy	1535.95589969	Eh
Virial Ratio	2.00330614
Dispersion correction	-0.021439054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.92113	3.40762	-0.51351
y	-16.70113	12.50043	-4.20070
z	2.50017	-2.60757	-0.10740
μ [Debye]			10.76028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.03397912	Eh
Final Single Point Energy	-1541.05541818
CPCM Dielectric	-0.05271922	Eh
Nuclear Repulsion	1930.75438678	Eh
Dispersion correction	-0.021439054	Eh

Report data

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