Imicyafos_CONF241_water

Title:	Imicyafos_CONF241_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383002
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_CONF241_water
S	1.858487	0.902393	0.144450
P	1.018021	-0.643143	-0.956699
O	0.650532	0.031273	-2.347925
O	1.842842	-1.877738	-0.998390
N	-0.514056	-1.018461	-0.358422
N	-2.478528	-0.751683	0.616040
N	-1.341449	1.126874	-0.370984
N	-2.773286	3.070972	0.104506
C	-0.912950	-2.374194	0.029678
C	-2.058980	-2.097120	0.989698
C	-1.487336	-0.119183	-0.022962
C	-3.524736	-0.103363	1.390183
C	-3.040280	0.442505	2.722208
C	3.017613	0.019933	1.258908
C	1.604914	0.755121	-3.159333
C	2.475846	-0.170639	2.663521
C	1.196235	2.202215	-3.258455
C	1.222727	-1.025324	2.745196
C	-2.148833	2.104358	-0.075622
H	-1.240634	-2.932602	-0.847103
H	-0.100573	-2.913805	0.506841
H	-1.732509	-2.118028	2.032547
H	-2.878133	-2.802945	0.868893
H	-3.988501	0.676370	0.789349
H	-4.297361	-0.854618	1.550446
H	-2.638495	-0.347388	3.356927
H	-2.269096	1.203273	2.597990
H	-3.875746	0.899297	3.252433
H	3.911074	0.644077	1.272968
H	3.294645	-0.927407	0.799474
H	1.597444	0.275397	-4.137182
H	2.613292	0.658601	-2.752244
H	2.294736	0.803209	3.123051
H	3.278066	-0.637211	3.241939
H	0.359304	-0.515969	2.314004
H	1.352477	-1.975985	2.224241
H	0.975956	-1.248891	3.783173
H	1.877551	2.720868	-3.933021
H	0.187796	2.305580	-3.658243
H	1.240333	2.701882	-2.290767

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	1.834210
S1	P2	2.075474
P2	O3	1.589149
P2	O4	1.485359
P2	N5	1.687027
O3	C15	1.446784
N5	C11	1.366934
N5	C9	1.465520
N6	C11	1.338223
N6	C10	1.458027
N6	C12	1.454018
N7	C11	1.301945
N7	C19	1.301761
N8	C19	1.164788
C9	H21	1.085735
C9	H20	1.089927
C9	C10	1.520458
C10	H23	1.088023
C10	H22	1.092957
C12	H24	1.088147
C12	C13	1.518868
C12	H25	1.089503
C13	H27	1.090377
C13	H28	1.089863
C13	H26	1.090060
C14	H30	1.088705
C14	C16	1.517487
C14	H29	1.089966
C15	H32	1.091725
C15	C17	1.506959
C15	H31	1.089211
C16	H34	1.093533
C16	C18	1.519034
C16	H33	1.091947
C17	H38	1.090060
C17	H40	1.089969
C17	H39	1.089708
C18	H35	1.091269
C18	H36	1.091781
C18	H37	1.090080

Solvation input


CPCM Dielectric	-0.04982357Eh
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	-1541.03466198	Eh
Nuclear Repulsion	1959.69170286	Eh
Electronic Energy	-3500.72636484	Eh
One Electron Energy	-6009.60841942	Eh
Two Electron Energy	2508.88205457	Eh
Potential Energy	-3076.98737796	Eh
Kinetic Energy	1535.95271597	Eh
Virial Ratio	2.00330866
Dispersion correction	-0.022826264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.22864	0.64779	0.41914
y	-3.86884	0.93973	-2.92910
z	14.08727	-12.55171	1.53556
μ [Debye]			8.47348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.03466198	Eh
Final Single Point Energy	-1541.05748825
CPCM Dielectric	-0.04982357	Eh
Nuclear Repulsion	1959.69170286	Eh
Dispersion correction	-0.022826264	Eh

Report data

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