Imicyafos_CONF49_gas

Title:	Imicyafos_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383106
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_CONF49_gas
S	1.665941	1.120174	0.188257
P	0.902789	-0.493334	-0.892039
O	0.428146	0.081636	-2.291246
O	1.784624	-1.675797	-0.919758
N	-0.563384	-0.942051	-0.155712
N	-2.597940	-0.775967	0.686302
N	-1.498521	1.142633	-0.286096
N	-3.079205	2.993024	0.131599
C	-0.907694	-2.307898	0.204087
C	-2.133723	-2.090787	1.089338
C	-1.604591	-0.091093	0.080049
C	-3.791423	-0.208048	1.282334
C	-3.573421	0.370530	2.672203
C	2.953397	0.238127	1.140751
C	0.678993	1.376672	-2.846575
C	2.398836	-0.552839	2.312249
C	2.064366	1.478935	-3.440514
C	3.512776	-1.169675	3.147673
C	-2.377653	2.086070	-0.039110
H	-1.146968	-2.894742	-0.685058
H	-0.091758	-2.802072	0.725959
H	-1.872034	-2.107526	2.153042
H	-2.904929	-2.843058	0.919858
H	-4.197451	0.552302	0.618453
H	-4.532586	-1.009044	1.317110
H	-4.517974	0.742296	3.067979
H	-3.193614	-0.375388	3.371170
H	-2.878785	1.208968	2.646979
H	3.611260	1.036841	1.489966
H	3.529063	-0.394193	0.466590
H	0.507383	2.147268	-2.093059
H	-0.084406	1.505052	-3.613147
H	1.746916	-1.343391	1.935016
H	1.778387	0.099545	2.930673
H	3.105422	-1.740740	3.982067
H	4.126792	-1.847774	2.553649
H	4.170180	-0.405148	3.564564
H	2.834619	1.394163	-2.674230
H	2.233787	0.707049	-4.190433
H	2.181419	2.450250	-3.922668

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	1.828331
S1	P2	2.086348
P2	O3	1.585452
P2	O4	1.475337
P2	N5	1.700937
O3	C15	1.431235
N5	C9	1.453803
N5	C11	1.365220
N6	C12	1.449892
N6	C10	1.451443
N6	C11	1.350310
N7	C19	1.312992
N7	C11	1.291276
N8	C19	1.159259
C9	H21	1.087341
C9	H20	1.091887
C9	C10	1.527728
C10	H23	1.090593
C10	H22	1.095549
C12	C13	1.521188
C12	H24	1.087993
C12	H25	1.091845
C13	H28	1.089098
C13	H26	1.089509
C13	H27	1.090505
C14	H29	1.092098
C14	C16	1.518411
C14	H30	1.088904
C15	C17	1.510788
C15	H31	1.091354
C15	H32	1.089446
C16	H34	1.092250
C16	C18	1.522919
C16	H33	1.091914
C17	H38	1.089801
C17	H40	1.090700
C17	H39	1.089445
C18	H36	1.090733
C18	H35	1.090076
C18	H37	1.091091

Total SCF energy

	Value	Units
Total Energy	-1541.00888087	Eh
Nuclear Repulsion	1929.74470280	Eh
Electronic Energy	-3470.75358367	Eh
One Electron Energy	-5949.55002924	Eh
Two Electron Energy	2478.79644557	Eh
Potential Energy	-3077.02027099	Eh
Kinetic Energy	1536.01139012	Eh
Virial Ratio	2.00325355
Dispersion correction	-0.020650146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.54087	-4.36183	0.17904
y	-5.93332	4.17671	-1.75662
z	13.52711	-12.62481	0.90230
μ [Debye]			5.04014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.00888087	Eh
Final Single Point Energy	-1541.02953102
Nuclear Repulsion	1929.7447028	Eh
Dispersion correction	-0.020650146	Eh

Report data

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