Imicyafos_CONF241_octanol

Title:	Imicyafos_CONF241_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383070
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_octanol
S	1.856238	0.930051	0.210160
P	1.016821	-0.645257	-0.854143
O	0.646761	-0.024381	-2.269274
O	1.830515	-1.885687	-0.850325
N	-0.516935	-0.980365	-0.234065
N	-2.514833	-0.668816	0.642836
N	-1.303830	1.174346	-0.325713
N	-2.686520	3.157210	0.130861
C	-0.959701	-2.327465	0.126216
C	-2.160485	-2.030725	1.015698
C	-1.494911	-0.062400	0.030154
C	-3.676601	-0.033069	1.236104
C	-3.434049	0.491667	2.640763
C	3.163191	0.101363	1.194756
C	1.574269	0.719236	-3.086864
C	2.740208	-0.220004	2.616571
C	1.108735	2.146403	-3.220012
C	1.637626	-1.257419	2.730789
C	-2.080736	2.182093	-0.051377
H	-1.242252	-2.883169	-0.768783
H	-0.184695	-2.878501	0.651255
H	-1.906069	-2.082922	2.077509
H	-2.991292	-2.708682	0.827223
H	-4.030000	0.760580	0.580836
H	-4.466378	-0.784915	1.248819
H	-3.133667	-0.304722	3.322434
H	-2.665053	1.264137	2.659224
H	-4.353384	0.929852	3.029766
H	3.988776	0.813851	1.194098
H	3.503602	-0.784196	0.660232
H	1.595507	0.219887	-4.055389
H	2.584049	0.673359	-2.672867
H	2.443231	0.699517	3.126429
H	3.634448	-0.579492	3.134315
H	0.699352	-0.897297	2.306887
H	1.905116	-2.185220	2.222538
H	1.443383	-1.498013	3.776567
H	1.772724	2.677833	-3.902857
H	0.098500	2.200906	-3.626521
H	1.126224	2.669326	-2.263457

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	1.834197
S1	P2	2.078210
P2	O3	1.589033
P2	O4	1.483502
P2	N5	1.687958
O3	C15	1.442807
N5	C11	1.367080
N5	C9	1.463052
N6	C11	1.335425
N6	C10	1.455811
N6	C12	1.451153
N7	C11	1.301036
N7	C19	1.301690
N8	C19	1.162342
C9	H21	1.086251
C9	H20	1.090718
C9	C10	1.523521
C10	H23	1.088756
C10	H22	1.093112
C12	H24	1.088185
C12	C13	1.518962
C12	H25	1.090496
C13	H27	1.090140
C13	H28	1.090186
C13	H26	1.090477
C14	H29	1.090518
C14	H30	1.088949
C14	C16	1.517811
C15	H32	1.092316
C15	H31	1.089881
C15	C17	1.507069
C16	H34	1.094055
C16	C18	1.518210
C16	H33	1.092552
C17	H38	1.090677
C17	H40	1.090299
C17	H39	1.090319
C18	H35	1.090752
C18	H37	1.090535
C18	H36	1.091185

Solvation input


CPCM Dielectric	-0.04098744Eh
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	-1541.04534074	Eh
Nuclear Repulsion	1949.24858686	Eh
Electronic Energy	-3490.29392760	Eh
One Electron Energy	-5988.86106292	Eh
Two Electron Energy	2498.56713532	Eh
Potential Energy	-3077.00573076	Eh
Kinetic Energy	1535.96039002	Eh
Virial Ratio	2.00331060
Dispersion correction	-0.022041190	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.45509	0.68304	0.22796
y	-4.38724	1.56016	-2.82708
z	12.79427	-11.58991	1.20436
μ [Debye]			7.83220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04534074	Eh
Final Single Point Energy	-1541.06738193
CPCM Dielectric	-0.04098744	Eh
Nuclear Repulsion	1949.24858686	Eh
Dispersion correction	-0.022041190	Eh

Report data

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