Propetamphos_CONF176_octanol

Title:	Propetamphos_CONF176_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394863
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_CONF176_octanol
S	-1.229941	2.556314	0.344525
P	-1.881645	0.799596	-0.093941
O	-1.083258	-0.024637	-1.259104
O	3.038760	-0.316699	0.840780
O	-1.771285	-0.301227	1.066772
O	3.049031	-1.341997	-1.147240
N	-3.422584	0.801449	-0.653366
C	4.421618	-0.644143	1.088186
C	-4.098961	-0.296503	-1.347433
C	0.191424	-0.496237	-1.297287
C	4.595547	-0.617718	2.591823
C	5.328391	0.348011	0.384519
C	-4.174531	-1.581766	-0.546982
C	1.078464	-0.238986	-0.323211
C	2.467223	-0.703793	-0.297433
C	0.386425	-1.281982	-2.544222
C	-2.301276	-0.004083	2.360843
H	4.620306	-1.653435	0.719704
H	-3.637750	-0.488814	-2.320289
H	-5.109320	0.059198	-1.546576
H	-3.747592	1.721762	-0.914383
H	4.406158	0.376701	3.000097
H	5.618383	-0.894272	2.846997
H	3.928850	-1.326234	3.084821
H	5.140362	1.365899	0.731282
H	5.205483	0.323934	-0.698217
H	6.370298	0.108660	0.600387
H	-4.805743	-2.295832	-1.075884
H	-3.200959	-2.051183	-0.414668
H	-4.614124	-1.411831	0.436315
H	0.788242	0.365065	0.525782
H	-0.356001	-2.081089	-2.597662
H	1.374510	-1.719319	-2.610136
H	0.231233	-0.640388	-3.414501
H	-3.366080	0.231695	2.314677
H	-2.161504	-0.893676	2.970912
H	-1.768081	0.829981	2.818253

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	1.924326
P2	O3	1.635355
P2	N7	1.639345
P2	O5	1.603510
O3	C10	1.359661
O4	C15	1.331174
O4	C8	1.442472
O5	C17	1.429617
O6	C15	1.211601
N7	H21	1.010315
N7	C9	1.464484
C8	C11	1.513894
C8	H18	1.092669
C8	C12	1.517153
C9	C13	1.516026
C9	H19	1.093685
C9	H20	1.089498
C10	C14	1.342327
C10	C16	1.486697
C11	H22	1.091524
C11	H24	1.090654
C11	H23	1.089857
C12	H27	1.090623
C12	H26	1.089956
C12	H25	1.091648
C13	H30	1.090410
C13	H29	1.088899
C13	H28	1.089980
C14	H31	1.081617
C14	C15	1.464705
C16	H33	1.082553
C16	H34	1.092297
C16	H32	1.092073
C17	H37	1.090497
C17	H35	1.091572
C17	H36	1.087702

Solvation input


CPCM Dielectric	-0.02477382Eh
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	-1488.53015230	Eh
Nuclear Repulsion	1608.26869252	Eh
Electronic Energy	-3096.79884482	Eh
One Electron Energy	-5242.23482503	Eh
Two Electron Energy	2145.43598021	Eh
Potential Energy	-2972.27290256	Eh
Kinetic Energy	1483.74275026	Eh
Virial Ratio	2.00322657
Dispersion correction	-0.016758641	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.98620	-7.87429	-1.88809
y	-10.88606	9.94417	-0.94190
z	4.47841	-4.09191	0.38651
μ [Debye]			5.45240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.5301523	Eh
Final Single Point Energy	-1488.54691094
CPCM Dielectric	-0.02477382	Eh
Nuclear Repulsion	1608.26869252	Eh
Dispersion correction	-0.016758641	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License