Propetamphos_CONF196_octanol

Title:	Propetamphos_CONF196_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394846
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_CONF196_octanol
S	-2.843563	-0.384376	1.739211
P	-2.324168	-0.198430	-0.106531
O	-1.110754	-1.199038	-0.581992
O	3.155295	0.474328	-0.736881
O	-3.390926	-0.654760	-1.208691
O	2.926466	-0.959132	0.964575
N	-1.939407	1.319676	-0.570821
C	4.549394	0.703781	-0.432949
C	-1.789997	2.472414	0.308071
C	0.122808	-1.253423	0.016757
C	4.682868	1.703820	0.699241
C	5.185404	1.199361	-1.714266
C	-0.368780	2.699021	0.787083
C	1.068223	-0.429161	-0.455024
C	2.454255	-0.361690	0.023265
C	0.212722	-2.296452	1.068013
C	-3.882694	-1.995990	-1.239759
H	5.009305	-0.245020	-0.146074
H	-2.456791	2.341831	1.159170
H	-2.149395	3.346232	-0.236889
H	-1.600127	1.442334	-1.516916
H	5.739147	1.883327	0.903522
H	4.228770	1.346747	1.623181
H	4.226498	2.659809	0.436162
H	4.745145	2.142148	-2.043638
H	5.088276	0.470970	-2.520219
H	6.249862	1.368390	-1.550343
H	-0.013801	1.858611	1.384799
H	0.318854	2.837852	-0.048560
H	-0.321199	3.595334	1.407592
H	0.808934	0.239301	-1.266508
H	-0.403285	-2.010585	1.924013
H	1.226699	-2.463293	1.410245
H	-0.192572	-3.234730	0.684765
H	-4.182888	-2.334622	-0.246649
H	-4.754160	-1.997796	-1.890099
H	-3.136846	-2.680724	-1.644254

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	1.926424
P2	N7	1.633479
P2	O3	1.643062
P2	O5	1.600302
O3	C10	1.372273
O4	C8	1.445177
O4	C15	1.329739
O5	C17	1.428880
O6	C15	1.210779
N7	C9	1.457251
N7	H21	1.012547
C8	C12	1.513896
C8	C11	1.516492
C8	H18	1.092721
C9	C13	1.516793
C9	H20	1.090737
C9	H19	1.089053
C10	C16	1.483622
C10	C14	1.340073
C11	H24	1.091512
C11	H22	1.090724
C11	H23	1.089666
C12	H27	1.090189
C12	H25	1.091403
C12	H26	1.090664
C13	H30	1.091179
C13	H28	1.090671
C13	H29	1.091061
C14	H31	1.082857
C14	C15	1.467787
C16	H33	1.083101
C16	H32	1.092667
C16	H34	1.091562
C17	H36	1.087381
C17	H37	1.090306
C17	H35	1.091355

Solvation input


CPCM Dielectric	-0.02453642Eh
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	-1488.52901845	Eh
Nuclear Repulsion	1615.29596950	Eh
Electronic Energy	-3103.82498795	Eh
One Electron Energy	-5255.93547993	Eh
Two Electron Energy	2152.11049198	Eh
Potential Energy	-2972.26828951	Eh
Kinetic Energy	1483.73927106	Eh
Virial Ratio	2.00322816
Dispersion correction	-0.017512716	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.43183	-18.88200	0.54983
y	9.90990	-9.04592	0.86398
z	-2.40409	0.48597	-1.91811
μ [Debye]			5.52683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52901845	Eh
Final Single Point Energy	-1488.54653116
CPCM Dielectric	-0.02453642	Eh
Nuclear Repulsion	1615.2959695	Eh
Dispersion correction	-0.017512716	Eh

Report data

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