iprobenfos_CONF156_octanol

Title:	iprobenfos_CONF156_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398120
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_CONF156_octanol
S	0.410873	1.739313	-0.961085
P	0.914016	0.007485	0.067553
O	2.422907	-0.213558	-0.402496
O	0.152608	-1.127196	-0.740182
O	0.671881	0.079722	1.528894
C	3.514712	0.542478	0.182496
C	-0.042711	-2.499111	-0.299281
C	-1.012605	2.312006	0.040150
C	4.101024	-0.236809	1.340176
C	4.513549	0.792801	-0.924537
C	1.234124	-3.138739	0.207331
C	-1.180455	-2.576737	0.695933
C	-2.173714	1.364007	0.080731
C	-2.661640	0.918173	1.304622
C	-2.802085	0.941914	-1.089693
C	-3.768791	0.080815	1.362902
C	-3.903640	0.103110	-1.033579
C	-4.392031	-0.329843	0.194332
H	3.133596	1.503836	0.543428
H	-0.343722	-3.004935	-1.217774
H	-1.295688	3.252833	-0.436229
H	-0.662303	2.553068	1.042445
H	4.463527	-1.213642	1.014998
H	4.945032	0.310571	1.761441
H	3.373548	-0.384213	2.138173
H	4.912938	-0.144136	-1.318064
H	5.349812	1.377709	-0.541000
H	4.068019	1.352309	-1.748208
H	1.573895	-2.701811	1.148471
H	1.045521	-4.197144	0.391917
H	2.040671	-3.074714	-0.523174
H	-0.923055	-2.120891	1.652126
H	-1.423904	-3.624175	0.881205
H	-2.078417	-2.094969	0.308384
H	-2.178245	1.233474	2.221511
H	-2.428044	1.272034	-2.051913
H	-4.137451	-0.255621	2.323609
H	-4.385076	-0.213409	-1.950234
H	-5.252108	-0.986203	0.236629

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	2.076169
S1	C8	1.832140
P2	O5	1.483026
P2	O4	1.587350
P2	O3	1.595794
O3	C6	1.451153
O4	C7	1.454199
C6	H19	1.095322
C6	C10	1.511906
C6	C9	1.513695
C7	C11	1.515285
C7	H20	1.090915
C7	C12	1.513585
C8	C13	1.499508
C8	H22	1.088769
C8	H21	1.091892
C9	H23	1.091491
C9	H25	1.089839
C9	H24	1.090614
C10	H26	1.091891
C10	H27	1.090208
C10	H28	1.090862
C11	H30	1.090809
C11	H31	1.090071
C11	H29	1.091831
C12	H34	1.090243
C12	H32	1.090117
C12	H33	1.091201
C13	C14	1.390953
C13	C15	1.393881
C14	C16	1.389370
C14	H35	1.083407
C15	H36	1.083860
C15	C17	1.385700
C16	H37	1.082616
C16	C18	1.386587
C17	H38	1.082692
C17	C18	1.390590
C18	H39	1.082742

Solvation input


CPCM Dielectric	-0.02388283Eh
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	-1473.48892834	Eh
Nuclear Repulsion	1770.09352991	Eh
Electronic Energy	-3243.58245825	Eh
One Electron Energy	-5543.02877166	Eh
Two Electron Energy	2299.44631341	Eh
Potential Energy	-2942.10855970	Eh
Kinetic Energy	1468.61963137	Eh
Virial Ratio	2.00331556
Dispersion correction	-0.021388185	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.39069	-8.16988	0.22081
y	-10.79642	10.49281	-0.30360
z	4.95578	-5.27612	-0.32034
μ [Debye]			1.25440

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.48892834	Eh
Final Single Point Energy	-1473.51031652
CPCM Dielectric	-0.02388283	Eh
Nuclear Repulsion	1770.09352991	Eh
Dispersion correction	-0.021388185	Eh

Report data

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