Imicyafos_CONF312_water

Title:	Imicyafos_CONF312_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382999
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_CONF312_water
S	1.754145	1.037934	0.159291
P	0.941610	-0.552564	-0.895132
O	0.505828	0.062707	-2.291928
O	1.817731	-1.751276	-0.923171
N	-0.550640	-0.972732	-0.226978
N	-2.613867	-0.824634	0.546638
N	-1.524353	1.105607	-0.391040
N	-3.167146	2.925046	-0.176439
C	-0.875536	-2.340834	0.186177
C	-2.137920	-2.124034	1.007625
C	-1.613245	-0.139609	-0.019893
C	-3.777200	-0.233598	1.190144
C	-3.470044	0.416676	2.527640
C	2.949504	0.164703	1.235849
C	1.405534	0.811043	-3.143162
C	2.309154	-0.632359	2.356903
C	0.948327	2.243465	-3.240302
C	3.371501	-1.240158	3.262029
C	-2.445150	2.013519	-0.239309
H	-1.057405	-2.967098	-0.686592
H	-0.077165	-2.781490	0.776628
H	-1.924843	-2.091740	2.078432
H	-2.885119	-2.893654	0.826724
H	-4.246782	0.472859	0.508480
H	-4.496103	-1.041861	1.321435
H	-3.069172	-0.303761	3.240637
H	-2.754809	1.233852	2.431888
H	-4.387633	0.826019	2.950008
H	3.560978	0.973511	1.640998
H	3.600448	-0.450544	0.616417
H	1.376893	0.321380	-4.115554
H	2.430669	0.749102	-2.772782
H	1.684895	-1.427804	1.943539
H	1.649746	0.017516	2.935311
H	4.027760	-1.913608	2.708886
H	3.994285	-0.469163	3.718033
H	2.913861	-1.814800	4.067358
H	1.001990	2.752569	-2.277611
H	1.596906	2.777147	-3.935243
H	-0.073209	2.312433	-3.614199

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	1.830408
S1	P2	2.074055
P2	O3	1.587294
P2	O4	1.485020
P2	N5	1.688129
O3	C15	1.447093
N5	C9	1.465591
N5	C11	1.366055
N6	C12	1.454911
N6	C10	1.458587
N6	C11	1.338455
N7	C11	1.302388
N7	C19	1.301996
N8	C19	1.164522
C9	H21	1.086373
C9	H20	1.089499
C9	C10	1.521641
C10	H23	1.087817
C10	H22	1.092279
C12	C13	1.518584
C12	H24	1.088235
C12	H25	1.089655
C13	H27	1.090186
C13	H28	1.089920
C13	H26	1.089997
C14	H29	1.091887
C14	C16	1.517273
C14	H30	1.089015
C15	H32	1.091751
C15	C17	1.506754
C15	H31	1.089099
C16	H34	1.091656
C16	C18	1.522253
C16	H33	1.092384
C17	H39	1.090144
C17	H38	1.090340
C17	H40	1.089996
C18	H36	1.090978
C18	H37	1.090047
C18	H35	1.090953

Solvation input


CPCM Dielectric	-0.05038604Eh
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	-1541.03574760	Eh
Nuclear Repulsion	1925.98993236	Eh
Electronic Energy	-3467.02567996	Eh
One Electron Energy	-5942.30487312	Eh
Two Electron Energy	2475.27919316	Eh
Potential Energy	-3076.98277662	Eh
Kinetic Energy	1535.94702902	Eh
Virial Ratio	2.00331308
Dispersion correction	-0.020688564	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.31189	-2.75494	0.55696
y	-5.03314	2.14052	-2.89263
z	14.31454	-12.71777	1.59677
μ [Debye]			8.51679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.0357476	Eh
Final Single Point Energy	-1541.05643616
CPCM Dielectric	-0.05038604	Eh
Nuclear Repulsion	1925.98993236	Eh
Dispersion correction	-0.020688564	Eh

Report data

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