Imicyafos_CONF189_gas

Title:	Imicyafos_CONF189_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383129
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_gas
S	2.013919	0.718365	0.036598
P	1.075898	-0.824619	-0.991423
O	0.699383	-0.178570	-2.391039
O	1.800477	-2.110095	-0.967484
N	-0.454703	-1.063170	-0.303204
N	-2.422994	-0.670333	0.624118
N	-1.158493	1.123508	-0.376371
N	-2.534685	3.119488	0.089941
C	-0.968910	-2.382607	0.036422
C	-2.089266	-2.028998	1.006738
C	-1.381608	-0.093605	-0.019844
C	-3.483860	0.033218	1.319845
C	-3.074898	0.569812	2.683644
C	2.912743	-0.255071	1.295662
C	1.554730	0.678919	-3.160870
C	2.024196	-0.824203	2.390993
C	1.049005	2.101759	-3.116558
C	1.188078	0.213617	3.122710
C	-1.928774	2.149653	-0.101248
H	-1.350119	-2.887294	-0.853882
H	-0.200559	-3.010044	0.479938
H	-1.750988	-2.074213	2.048329
H	-2.952630	-2.686369	0.901851
H	-3.853890	0.841604	0.693001
H	-4.308928	-0.674160	1.422329
H	-2.298817	1.328967	2.596022
H	-3.931958	1.037564	3.167028
H	-2.714050	-0.219823	3.343550
H	3.625723	0.459313	1.712348
H	3.480444	-1.038186	0.796550
H	1.538402	0.287600	-4.178213
H	2.585720	0.620585	-2.803311
H	2.678815	-1.337310	3.101538
H	1.382947	-1.601139	1.968429
H	0.620835	-0.244370	3.932939
H	1.815052	0.991413	3.561322
H	0.480806	0.706375	2.455351
H	1.668811	2.728089	-3.758875
H	0.020459	2.167135	-3.467765
H	1.085816	2.511462	-2.108111

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	1.827759
S1	P2	2.077862
P2	O4	1.475817
P2	O3	1.586842
P2	N5	1.695079
O3	C15	1.435112
N5	C11	1.370949
N5	C9	1.456252
N6	C11	1.353435
N6	C10	1.450429
N6	C12	1.450675
N7	C11	1.287733
N7	C19	1.312250
N8	C19	1.159423
C9	H21	1.086622
C9	H20	1.092095
C9	C10	1.523729
C10	H23	1.090200
C10	H22	1.096079
C12	H24	1.087816
C12	C13	1.521555
C12	H25	1.091615
C13	H26	1.089172
C13	H27	1.089497
C13	H28	1.090509
C14	C16	1.520913
C14	H30	1.088424
C14	H29	1.091930
C15	H32	1.092791
C15	C17	1.510694
C15	H31	1.090130
C16	C18	1.520386
C16	H33	1.093928
C16	H34	1.092424
C17	H38	1.090422
C17	H40	1.089118
C17	H39	1.088819
C18	H37	1.090143
C18	H36	1.091074
C18	H35	1.089949

Total SCF energy

	Value	Units
Total Energy	-1541.00869980	Eh
Nuclear Repulsion	1969.57232529	Eh
Electronic Energy	-3510.58102509	Eh
One Electron Energy	-6029.18079249	Eh
Two Electron Energy	2518.59976741	Eh
Potential Energy	-3077.03226551	Eh
Kinetic Energy	1536.02356571	Eh
Virial Ratio	2.00324548
Dispersion correction	-0.023104029	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.81816	2.90372	0.08555
y	-1.01163	-0.76122	-1.77284
z	15.04788	-14.15667	0.89121
μ [Debye]			5.04823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.0086998	Eh
Final Single Point Energy	-1541.03180383
Nuclear Repulsion	1969.57232529	Eh
Dispersion correction	-0.023104029	Eh

Report data

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