Propetamphos_CONF570_octanol

Title:	Propetamphos_CONF570_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394738
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H20NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Propetamphos_CONF570_octanol
S	-3.290927	0.097766	2.221387
P	-2.285172	-0.083403	0.593821
O	-1.061760	-1.146608	0.841615
O	3.044544	0.698493	0.039639
O	-3.045838	-0.699970	-0.679206
O	2.770626	-1.145175	-1.198788
N	-1.652470	1.303829	-0.000715
C	4.341098	0.976619	-0.531397
C	-1.235883	1.568394	-1.374939
C	0.066026	-1.256780	0.066236
C	5.406421	0.137797	0.147735
C	4.567646	2.461112	-0.340937
C	-0.155676	2.630294	-1.402575
C	1.073918	-0.418258	0.336153
C	2.360690	-0.367171	-0.366694
C	-0.013102	-2.351665	-0.933359
C	-3.732632	-1.949550	-0.587565
H	4.314278	0.748209	-1.599683
H	-2.090067	1.887598	-1.978679
H	-0.858864	0.649611	-1.823608
H	-1.881947	2.124521	0.543178
H	5.243621	-0.930552	0.007777
H	5.446878	0.344546	1.218655
H	6.382432	0.377633	-0.275838
H	4.583361	2.731678	0.716437
H	3.795683	3.051255	-0.836665
H	5.527565	2.744843	-0.771980
H	0.737364	2.303440	-0.869071
H	0.126564	2.854943	-2.431291
H	-0.502998	3.559211	-0.945921
H	0.932749	0.313670	1.121209
H	-0.270111	-3.287934	-0.433422
H	0.917325	-2.492533	-1.470128
H	-0.804372	-2.147328	-1.658468
H	-4.454686	-1.941067	0.230486
H	-4.263671	-2.087134	-1.526802
H	-3.040416	-2.780251	-0.446373

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	1.921806
P2	N7	1.636520
P2	O3	1.639678
P2	O5	1.606040
O3	C10	1.373045
O4	C8	1.443776
O4	C15	1.329813
O5	C17	1.428823
O6	C15	1.210668
N7	H21	1.010947
N7	C9	1.460148
C8	C12	1.513710
C8	H18	1.092760
C8	C11	1.516495
C9	H20	1.089775
C9	H19	1.093629
C9	C13	1.515006
C10	C14	1.338589
C10	C16	1.484663
C11	H22	1.089707
C11	H23	1.091445
C11	H24	1.090657
C12	H27	1.089838
C12	H25	1.091555
C12	H26	1.090845
C13	H30	1.091811
C13	H29	1.090130
C13	H28	1.090404
C14	H31	1.082571
C14	C15	1.467101
C16	H34	1.092541
C16	H32	1.092058
C16	H33	1.083356
C17	H35	1.091165
C17	H37	1.090487
C17	H36	1.087703

Solvation input


CPCM Dielectric	-0.02632167Eh
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	-1488.52806319	Eh
Nuclear Repulsion	1621.87865053	Eh
Electronic Energy	-3110.40671372	Eh
One Electron Energy	-5268.56412340	Eh
Two Electron Energy	2158.15740969	Eh
Potential Energy	-2972.26076516	Eh
Kinetic Energy	1483.73270197	Eh
Virial Ratio	2.00323196
Dispersion correction	-0.018587009	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.75670	-20.08508	0.67162
y	7.10234	-6.37669	0.72564
z	-13.04828	11.25773	-1.79055
μ [Debye]			5.19902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52806319	Eh
Final Single Point Energy	-1488.5466502
CPCM Dielectric	-0.02632167	Eh
Nuclear Repulsion	1621.87865053	Eh
Dispersion correction	-0.018587009	Eh

Report data

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