Propetamphos_CONF54_octanol

Title:	Propetamphos_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394745
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_CONF54_octanol
S	-1.072734	2.482084	-0.062252
P	-1.798064	0.706553	-0.186665
O	-1.035962	-0.307550	-1.225165
O	3.101252	-0.377472	0.869228
O	-1.713089	-0.224660	1.116642
O	3.138667	-1.498787	-1.065059
N	-3.351485	0.658605	-0.688857
C	4.493060	-0.652499	1.133471
C	-4.114659	-0.556813	-0.953571
C	0.257698	-0.723587	-1.256900
C	4.658550	-0.568707	2.635991
C	5.369631	0.341595	0.397250
C	-5.578122	-0.356570	-0.616252
C	1.134460	-0.419917	-0.285780
C	2.538490	-0.836727	-0.246571
C	0.487067	-1.515877	-2.493157
C	-2.248121	0.243281	2.355872
H	4.725546	-1.667142	0.801516
H	-3.705762	-1.367046	-0.349846
H	-4.006689	-0.854764	-1.999801
H	-3.679765	1.490469	-1.160471
H	5.693156	-0.784383	2.903400
H	4.026956	-1.295129	3.148988
H	4.416982	0.426828	3.012762
H	5.151198	1.365124	0.707296
H	5.249115	0.275339	-0.683996
H	6.418058	0.141642	0.621816
H	-6.011557	0.460533	-1.195878
H	-6.144332	-1.259415	-0.846783
H	-5.713858	-0.131778	0.441995
H	0.822378	0.181864	0.556353
H	1.493796	-1.908073	-2.557275
H	0.299189	-0.891271	-3.369363
H	-0.217637	-2.348878	-2.536682
H	-1.843996	1.221981	2.618974
H	-3.336595	0.302572	2.317303
H	-1.956519	-0.476327	3.117055

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	1.922002
P2	N7	1.633283
P2	O5	1.604053
P2	O3	1.639417
O3	C10	1.359283
O4	C15	1.331399
O4	C8	1.443119
O5	C17	1.428607
O6	C15	1.211800
N7	H21	1.011032
N7	C9	1.459366
C8	C11	1.513927
C8	H18	1.092586
C8	C12	1.516120
C9	H20	1.093174
C9	C13	1.515126
C9	H19	1.090027
C10	C16	1.486158
C10	C14	1.343131
C11	H24	1.091513
C11	H23	1.090764
C11	H22	1.090153
C12	H27	1.090693
C12	H26	1.089957
C12	H25	1.091537
C13	H30	1.090341
C13	H29	1.090352
C13	H28	1.091554
C14	H31	1.081075
C14	C15	1.465117
C16	H32	1.082327
C16	H33	1.092322
C16	H34	1.091967
C17	H35	1.091051
C17	H36	1.090770
C17	H37	1.087321

Solvation input


CPCM Dielectric	-0.02558154Eh
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	-1488.53291386	Eh
Nuclear Repulsion	1591.24590508	Eh
Electronic Energy	-3079.77881894	Eh
One Electron Energy	-5208.18851877	Eh
Two Electron Energy	2128.40969983	Eh
Potential Energy	-2972.27777335	Eh
Kinetic Energy	1483.74485949	Eh
Virial Ratio	2.00322701
Dispersion correction	-0.015973665	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.95586	-5.00100	-2.04514
y	-7.69125	6.85197	-0.83928
z	5.91544	-5.23471	0.68073
μ [Debye]			5.87940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53291386	Eh
Final Single Point Energy	-1488.54888752
CPCM Dielectric	-0.02558154	Eh
Nuclear Repulsion	1591.24590508	Eh
Dispersion correction	-0.015973665	Eh

Report data

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