Imicyafos_CONF249_octanol

Title:	Imicyafos_CONF249_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383068
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_CONF249_octanol
S	1.845434	1.049622	-0.707164
P	0.876682	-0.787353	-0.615076
O	0.935737	-1.358847	-2.103595
O	1.385082	-1.680288	0.450069
N	-0.793009	-0.486734	-0.610001
N	-2.703793	0.334346	0.138209
N	-0.768112	0.264073	1.561444
N	-1.524969	1.151297	3.727526
C	-1.662351	-0.448793	-1.791310
C	-3.031327	-0.233630	-1.159741
C	-1.436747	0.070022	0.464277
C	-3.767016	0.727198	1.046255
C	-4.350205	-0.430700	1.836801
C	3.105571	0.913557	0.619550
C	2.193907	-1.742784	-2.694125
C	2.592639	1.198015	2.017748
C	1.909860	-2.693941	-3.827344
C	2.001142	2.585925	2.189348
C	-1.234361	0.742156	2.678981
H	-1.385429	0.379500	-2.445168
H	-1.616721	-1.376362	-2.353024
H	-3.577073	-1.173043	-1.040002
H	-3.648548	0.453616	-1.736055
H	-3.407893	1.511205	1.710315
H	-4.539567	1.188184	0.430238
H	-4.749349	-1.205182	1.181184
H	-3.611556	-0.887865	2.495086
H	-5.169443	-0.070607	2.459608
H	3.856179	1.650039	0.325345
H	3.576496	-0.065501	0.551996
H	2.832080	-2.217132	-1.945181
H	2.701709	-0.844675	-3.050732
H	3.446675	1.077799	2.691285
H	1.866527	0.437759	2.304982
H	1.131501	2.733748	1.548241
H	1.679951	2.746950	3.218846
H	2.729171	3.362509	1.945604
H	1.423596	-3.603112	-3.473821
H	1.280850	-2.234595	-4.590175
H	2.850535	-2.978939	-4.298742

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	1.834838
S1	P2	2.078807
P2	O3	1.595551
P2	N5	1.696545
P2	O4	1.479979
O3	C15	1.441917
N5	C11	1.370565
N5	C9	1.467203
N6	C11	1.334763
N6	C12	1.452351
N6	C10	1.454149
N7	C11	1.299424
N7	C19	1.301860
N8	C19	1.162453
C9	H21	1.085352
C9	C10	1.522915
C9	H20	1.091002
C10	H22	1.093011
C10	H23	1.088764
C12	H24	1.088399
C12	H25	1.090330
C12	C13	1.518486
C13	H27	1.089927
C13	H28	1.090278
C13	H26	1.090400
C14	H29	1.091959
C14	C16	1.516237
C14	H30	1.088526
C15	H32	1.091619
C15	H31	1.092331
C15	C17	1.506508
C16	H34	1.089831
C16	H33	1.094295
C16	C18	1.518423
C17	H40	1.090096
C17	H39	1.090213
C17	H38	1.089965
C18	H37	1.092026
C18	H36	1.090394
C18	H35	1.090479

Solvation input


CPCM Dielectric	-0.04461568Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1541.04564627	Eh
Nuclear Repulsion	1919.73934746	Eh
Electronic Energy	-3460.78499373	Eh
One Electron Energy	-5930.21818417	Eh
Two Electron Energy	2469.43319044	Eh
Potential Energy	-3076.99751283	Eh
Kinetic Energy	1535.95186655	Eh
Virial Ratio	2.00331637
Dispersion correction	-0.021107610	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.76159	1.71966	-1.04193
y	0.48813	-0.72790	-0.23976
z	-3.97492	-0.73593	-4.71085
μ [Debye]			12.27855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04564627	Eh
Final Single Point Energy	-1541.06675388
CPCM Dielectric	-0.04461568	Eh
Nuclear Repulsion	1919.73934746	Eh
Dispersion correction	-0.021107610	Eh

Report data

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