iprobenfos_CONF386_octanol

Title:	iprobenfos_CONF386_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398099
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H21O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
iprobenfos_CONF386_octanol
S	-0.749670	-0.154402	-1.801519
P	0.444209	-1.000900	-0.319485
O	1.601945	0.049964	0.009076
O	1.251680	-2.063427	-1.181386
O	-0.313772	-1.501767	0.852185
C	1.346290	1.237118	0.801892
C	2.085514	-3.065717	-0.527653
C	-2.336576	0.072991	-0.905479
C	1.563121	0.934271	2.269185
C	2.270038	2.314800	0.280950
C	1.309232	-4.361970	-0.443383
C	3.353328	-3.185943	-1.341139
C	-2.303824	1.195083	0.083686
C	-2.158039	2.511955	-0.350466
C	-2.389407	0.941226	1.448554
C	-2.083749	3.551109	0.562683
C	-2.314644	1.982410	2.365570
C	-2.155331	3.288086	1.926123
H	0.311426	1.558132	0.644972
H	2.340287	-2.726952	0.481574
H	-2.628550	-0.870524	-0.448890
H	-3.044835	0.276875	-1.710511
H	0.876461	0.170836	2.633033
H	2.584646	0.597616	2.455697
H	1.393742	1.836342	2.858103
H	2.106211	3.238720	0.835965
H	2.082482	2.523037	-0.773054
H	3.318085	2.033235	0.398951
H	0.394533	-4.243797	0.137965
H	1.044482	-4.729826	-1.436154
H	1.915878	-5.124248	0.046806
H	3.892480	-2.239308	-1.383567
H	3.140888	-3.512534	-2.360660
H	4.012554	-3.924631	-0.884281
H	-2.090553	2.724305	-1.411368
H	-2.511789	-0.075096	1.799954
H	-1.967984	4.568553	0.211369
H	-2.377529	1.769173	3.425074
H	-2.091806	4.099134	2.640264

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	2.082866
S1	C8	1.836536
P2	O5	1.482637
P2	O4	1.588662
P2	O3	1.597692
O3	C6	1.450259
O4	C7	1.458503
C6	C9	1.513830
C6	C10	1.511982
C6	H19	1.094814
C7	H20	1.094628
C7	C11	1.513270
C7	C12	1.511147
C8	C13	1.496199
C8	H22	1.091456
C8	H21	1.088091
C9	H23	1.089367
C9	H25	1.090525
C9	H24	1.091621
C10	H28	1.091607
C10	H27	1.090626
C10	H26	1.090188
C11	H31	1.090584
C11	H30	1.091332
C11	H29	1.090231
C12	H34	1.090394
C12	H32	1.090231
C12	H33	1.091428
C13	C14	1.394236
C13	C15	1.390911
C14	C16	1.385352
C14	H35	1.084048
C15	H36	1.082298
C15	C17	1.389450
C16	H37	1.082597
C16	C18	1.390422
C17	C18	1.386825
C17	H38	1.082577
C18	H39	1.082512

Solvation input


CPCM Dielectric	-0.02228525Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1473.48985681	Eh
Nuclear Repulsion	1758.19497306	Eh
Electronic Energy	-3231.68482987	Eh
One Electron Energy	-5518.73704192	Eh
Two Electron Energy	2287.05221205	Eh
Potential Energy	-2942.11125553	Eh
Kinetic Energy	1468.62139872	Eh
Virial Ratio	2.00331499
Dispersion correction	-0.020976611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.75113	-11.33449	0.41664
y	-0.73837	1.44050	0.70213
z	7.36503	-7.19056	0.17447
μ [Debye]			2.12208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.48985681	Eh
Final Single Point Energy	-1473.51083342
CPCM Dielectric	-0.02228525	Eh
Nuclear Repulsion	1758.19497306	Eh
Dispersion correction	-0.020976611	Eh

Report data

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