Imicyafos_CONF524_water

Title:	Imicyafos_CONF524_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382973
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_CONF524_water
S	2.120770	1.009497	0.565789
P	1.322091	-0.220769	-0.893206
O	1.169479	0.859233	-2.049516
O	2.112520	-1.442620	-1.196038
N	-0.247751	-0.701605	-0.474507
N	-2.284582	-0.607043	0.383573
N	-1.062992	1.413141	-0.086856
N	-2.557413	3.239350	0.611159
C	-0.683023	-2.099658	-0.424986
C	-1.907835	-2.013517	0.474420
C	-1.241558	0.124114	-0.028591
C	-3.357547	-0.115381	1.235054
C	-2.921541	0.149591	2.665430
C	3.143575	-0.159739	1.543951
C	0.301290	0.677303	-3.191665
C	2.483110	-0.632705	2.825810
C	0.651486	-0.527255	-4.031129
C	1.215365	-1.442963	2.622692
C	-1.909070	2.320344	0.309015
H	-0.933987	-2.448270	-1.426953
H	0.083736	-2.747117	-0.009961
H	-1.674022	-2.278174	1.508521
H	-2.718073	-2.652091	0.129148
H	-3.799587	0.772425	0.787590
H	-4.136640	-0.876740	1.214294
H	-2.142347	0.910320	2.722441
H	-3.774017	0.504109	3.244691
H	-2.548779	-0.755154	3.145881
H	4.050822	0.401882	1.767055
H	3.433570	-0.993590	0.905845
H	0.420456	1.592929	-3.767348
H	-0.735446	0.631911	-2.854095
H	2.280841	0.223252	3.473362
H	3.227604	-1.240901	3.347555
H	0.401957	-0.825974	2.238435
H	1.376297	-2.268607	1.926595
H	0.875024	-1.870107	3.566216
H	1.702641	-0.525522	-4.318660
H	0.424867	-1.468423	-3.529755
H	0.056960	-0.494245	-4.944463

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	2.068842
S1	C14	1.835768
P2	O3	1.589575
P2	O4	1.486407
P2	N5	1.694378
O3	C15	1.446152
N5	C9	1.465082
N5	C11	1.366860
N6	C12	1.455337
N6	C10	1.458890
N6	C11	1.338794
N7	C19	1.302144
N7	C11	1.302640
N8	C19	1.164565
C9	H21	1.085987
C9	H20	1.090161
C9	C10	1.522010
C10	H22	1.092738
C10	H23	1.087876
C12	C13	1.518646
C12	H24	1.088036
C12	H25	1.089534
C13	H26	1.090460
C13	H27	1.089927
C13	H28	1.090114
C14	H29	1.090087
C14	H30	1.089304
C14	C16	1.517588
C15	C17	1.509403
C15	H31	1.088110
C15	H32	1.091254
C16	H34	1.093797
C16	C18	1.518207
C16	H33	1.092199
C17	H38	1.089772
C17	H39	1.090197
C17	H40	1.090289
C18	H35	1.090854
C18	H37	1.090193
C18	H36	1.091851

Solvation input


CPCM Dielectric	-0.05356127Eh
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	-1541.03428200	Eh
Nuclear Repulsion	1968.82481402	Eh
Electronic Energy	-3509.85909602	Eh
One Electron Energy	-6027.40670754	Eh
Two Electron Energy	2517.54761152	Eh
Potential Energy	-3076.97514789	Eh
Kinetic Energy	1535.94086589	Eh
Virial Ratio	2.00331615
Dispersion correction	-0.023697484	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.36022	5.40252	-0.95770
y	-15.32793	11.27941	-4.04852
z	9.18310	-8.62627	0.55684
μ [Debye]			10.66883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.034282	Eh
Final Single Point Energy	-1541.05797948
CPCM Dielectric	-0.05356127	Eh
Nuclear Repulsion	1968.82481402	Eh
Dispersion correction	-0.023697484	Eh

Report data

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