Imicyafos_CONF617_gas

Title:	Imicyafos_CONF617_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383089
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_CONF617_gas
S	1.958515	1.170049	0.522636
P	1.296623	-0.160128	-0.914872
O	1.072899	0.876491	-2.094832
O	2.132013	-1.356935	-1.146867
N	-0.256232	-0.720324	-0.475705
N	-2.251017	-0.737957	0.483871
N	-1.257960	1.334029	-0.248046
N	-2.897518	3.019997	0.507691
C	-0.570797	-2.132859	-0.308035
C	-1.735773	-2.079786	0.674662
C	-1.306117	0.060976	-0.060406
C	-3.430505	-0.303311	1.207273
C	-3.159415	0.079874	2.654116
C	2.985528	0.037286	1.521666
C	0.372654	0.538298	-3.296129
C	2.188943	-0.859626	2.452889
C	1.309122	-0.048820	-4.328541
C	3.100819	-1.677519	3.357248
C	-2.158676	2.190965	0.175234
H	-0.867001	-2.575681	-1.261516
H	0.280606	-2.692237	0.070126
H	-1.404726	-2.233963	1.707861
H	-2.500167	-2.824665	0.451050
H	-3.893207	0.527521	0.679352
H	-4.143869	-1.128608	1.161560
H	-2.504566	0.947527	2.718093
H	-4.095393	0.342321	3.146126
H	-2.709165	-0.738624	3.216795
H	3.630588	0.706937	2.094162
H	3.625387	-0.541998	0.856977
H	-0.068961	1.470270	-3.645984
H	-0.452314	-0.146445	-3.078545
H	1.564436	-1.532395	1.859927
H	1.509493	-0.249991	3.052406
H	2.523926	-2.323164	4.019044
H	3.770136	-2.313503	2.776916
H	3.718033	-1.033401	3.985104
H	0.764993	-0.234270	-5.255125
H	2.124695	0.637990	-4.550835
H	1.738412	-0.990820	-3.990019

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	1.826463
S1	P2	2.067342
P2	O3	1.586486
P2	O4	1.477852
P2	N5	1.708229
O3	C15	1.431025
N5	C9	1.456818
N5	C11	1.373012
N6	C10	1.449960
N6	C12	1.450317
N6	C11	1.351802
N7	C19	1.313314
N7	C11	1.287708
N8	C19	1.159185
C9	H21	1.086645
C9	C10	1.525018
C9	H20	1.092224
C10	H22	1.095839
C10	H23	1.090479
C12	H25	1.091830
C12	C13	1.521077
C12	H24	1.087693
C13	H26	1.088918
C13	H27	1.089499
C13	H28	1.090537
C14	H29	1.091919
C14	C16	1.518610
C14	H30	1.089404
C15	C17	1.512466
C15	H32	1.093978
C15	H31	1.089034
C16	H34	1.092121
C16	C18	1.522607
C16	H33	1.092809
C17	H39	1.089166
C17	H38	1.090425
C17	H40	1.089152
C18	H37	1.090892
C18	H35	1.089788
C18	H36	1.090526

Total SCF energy

	Value	Units
Total Energy	-1541.00921784	Eh
Nuclear Repulsion	1932.26584720	Eh
Electronic Energy	-3473.27506504	Eh
One Electron Energy	-5954.41251359	Eh
Two Electron Energy	2481.13744855	Eh
Potential Energy	-3077.02771910	Eh
Kinetic Energy	1536.01850126	Eh
Virial Ratio	2.00324913
Dispersion correction	-0.021271425	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.89896	0.76507	-0.13389
y	-15.63786	13.01733	-2.62053
z	10.20942	-9.85454	0.35487
μ [Debye]			6.73027

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.00921784	Eh
Final Single Point Energy	-1541.03048927
Nuclear Repulsion	1932.2658472	Eh
Dispersion correction	-0.021271425	Eh

Report data

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