iprobenfos_CONF53_water

Title:	iprobenfos_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398060
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_CONF53_water
S	0.025297	0.806604	-1.852382
P	0.163316	-0.941577	-0.739906
O	0.395091	-0.569909	0.792127
O	1.542425	-1.478700	-1.327480
O	-1.002789	-1.853521	-0.851353
C	1.206714	0.513348	1.315163
C	1.859935	-2.900081	-1.401444
C	-1.736818	1.225268	-1.543329
C	0.807403	0.672647	2.764616
C	2.685842	0.230676	1.155202
C	3.108902	-3.006696	-2.244490
C	2.040172	-3.486172	-0.017736
C	-2.038584	1.624657	-0.133258
C	-2.802327	0.798261	0.684472
C	-1.574280	2.836865	0.374462
C	-3.111946	1.182983	1.983279
C	-1.878409	3.219594	1.671105
C	-2.652624	2.394131	2.478923
H	0.945158	1.422748	0.767114
H	1.033103	-3.400409	-1.910978
H	-2.352998	0.388856	-1.868399
H	-1.920048	2.051215	-2.231803
H	1.321634	1.534721	3.188693
H	-0.264628	0.840100	2.869167
H	1.082167	-0.205102	3.351935
H	2.998522	0.211829	0.112164
H	2.961406	-0.716860	1.620626
H	3.251565	1.021953	1.647522
H	3.958868	-2.524783	-1.758994
H	3.356892	-4.057641	-2.390913
H	2.967401	-2.558705	-3.228088
H	2.830558	-2.972283	0.531238
H	2.321251	-4.535689	-0.107739
H	1.123464	-3.447467	0.571362
H	-3.168162	-0.146427	0.301390
H	-0.973289	3.485955	-0.251642
H	-3.712449	0.533272	2.606617
H	-1.515682	4.165510	2.051633
H	-2.892452	2.694340	3.490560

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	2.076726
S1	C8	1.837347
P2	O5	1.484541
P2	O3	1.593418
P2	O4	1.592384
O3	C6	1.451118
O4	C7	1.458289
C6	C9	1.511866
C6	C10	1.514368
C6	H19	1.093516
C7	C12	1.513485
C7	C11	1.510633
C7	H20	1.092522
C8	H22	1.090760
C8	C13	1.496287
C8	H21	1.088546
C9	H23	1.089700
C9	H25	1.091275
C9	H24	1.090056
C10	H26	1.089060
C10	H27	1.091045
C10	H28	1.090202
C11	H29	1.091049
C11	H30	1.089690
C11	H31	1.090038
C12	H33	1.090226
C12	H34	1.090361
C12	H32	1.090947
C13	C15	1.393846
C13	C14	1.391013
C14	C16	1.389523
C14	H35	1.083062
C15	C17	1.385734
C15	H36	1.083750
C16	C18	1.386910
C16	H37	1.082256
C17	H38	1.082187
C17	C18	1.390456
C18	H39	1.082152

Solvation input


CPCM Dielectric	-0.03198045Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1473.47930498	Eh
Nuclear Repulsion	1774.91369392	Eh
Electronic Energy	-3248.39299891	Eh
One Electron Energy	-5552.29687014	Eh
Two Electron Energy	2303.90387124	Eh
Potential Energy	-2942.10853317	Eh
Kinetic Energy	1468.62922819	Eh
Virial Ratio	2.00330245
Dispersion correction	-0.022080064	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.35974	-11.98961	1.37013
y	-4.53018	5.58924	1.05907
z	10.12539	-9.53568	0.58971
μ [Debye]			4.64992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.47930498	Eh
Final Single Point Energy	-1473.50138505
CPCM Dielectric	-0.03198045	Eh
Nuclear Repulsion	1774.91369392	Eh
Dispersion correction	-0.022080064	Eh

Report data

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