Propetamphos_CONF94_octanol

Title:	Propetamphos_CONF94_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394700
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_CONF94_octanol
S	-2.587802	-1.008753	2.084962
P	-2.259311	-0.106359	0.417587
O	-0.698021	0.253016	0.090299
O	3.816346	0.549891	0.065878
O	-2.592564	-0.905192	-0.933742
O	3.206157	-1.588077	-0.183976
N	-3.011058	1.340039	0.283250
C	5.220865	0.230618	-0.045424
C	-2.814662	2.272948	-0.824410
C	0.411082	-0.535433	0.022335
C	5.962054	1.347568	0.657691
C	5.615419	0.105550	-1.503813
C	-4.083552	3.046484	-1.118674
C	1.568078	0.145604	0.083377
C	2.911633	-0.422030	-0.028792
C	0.212654	-1.997179	-0.147679
C	-3.906901	-1.425824	-1.142194
H	5.413621	-0.711780	0.472843
H	-2.518031	1.709132	-1.708814
H	-1.996917	2.962572	-0.599570
H	-3.301084	1.759760	1.156468
H	5.789564	2.311998	0.176528
H	7.033780	1.148639	0.629489
H	5.669186	1.425939	1.705333
H	5.089584	-0.706569	-2.005475
H	6.683540	-0.103753	-1.576085
H	5.420165	1.032101	-2.046741
H	-4.894402	2.381178	-1.416948
H	-4.414212	3.618642	-0.249871
H	-3.909600	3.753378	-1.930746
H	1.511737	1.220034	0.208617
H	-0.441154	-2.393827	0.630691
H	1.154404	-2.530072	-0.103774
H	-0.254721	-2.209263	-1.110606
H	-4.638666	-0.622633	-1.237790
H	-3.876694	-1.992547	-2.069515
H	-4.203871	-2.089235	-0.328351

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	1.924152
P2	N7	1.635615
P2	O3	1.635205
P2	O5	1.604768
O3	C10	1.362491
O4	C8	1.444644
O4	C15	1.331202
O5	C17	1.428983
O6	C15	1.212638
N7	C9	1.461438
N7	H21	1.011331
C8	C11	1.513707
C8	H18	1.092643
C8	C12	1.515986
C9	H20	1.093088
C9	H19	1.089977
C9	C13	1.514936
C10	C14	1.343941
C10	C16	1.484917
C11	H23	1.090397
C11	H24	1.090627
C11	H22	1.091511
C12	H26	1.090832
C12	H25	1.089819
C12	H27	1.091509
C13	H30	1.090605
C13	H28	1.090448
C13	H29	1.091567
C14	H31	1.083171
C14	C15	1.462850
C16	H34	1.091168
C16	H33	1.082957
C16	H32	1.091171
C17	H37	1.091167
C17	H36	1.087204
C17	H35	1.090749

Solvation input


CPCM Dielectric	-0.02442904Eh
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	-1488.53138866	Eh
Nuclear Repulsion	1562.63028653	Eh
Electronic Energy	-3051.16167519	Eh
One Electron Energy	-5150.67372121	Eh
Two Electron Energy	2099.51204603	Eh
Potential Energy	-2972.26294606	Eh
Kinetic Energy	1483.73155740	Eh
Virial Ratio	2.00323497
Dispersion correction	-0.015875241	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.41042	-11.41578	-1.00536
y	9.49350	-7.75266	1.74084
z	-11.67058	10.17731	-1.49327
μ [Debye]			6.36523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53138866	Eh
Final Single Point Energy	-1488.5472639
CPCM Dielectric	-0.02442904	Eh
Nuclear Repulsion	1562.63028653	Eh
Dispersion correction	-0.015875241	Eh

Report data

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