Propetamphos_CONF478_octanol

Title:	Propetamphos_CONF478_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394753
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_CONF478_octanol
S	-3.078443	-2.246129	0.901662
P	-2.383018	-0.649160	0.080229
O	-0.835822	-0.664517	-0.448756
O	3.546129	0.466144	-0.768503
O	-2.951727	-0.340885	-1.386579
O	3.136561	-0.423106	1.241785
N	-2.564231	0.693823	1.010000
C	4.949844	0.637122	-0.471388
C	-1.847985	1.961875	0.858596
C	0.314574	-0.645020	0.284143
C	5.169905	1.914217	0.315665
C	5.665648	0.652921	-1.805179
C	-1.980775	2.594374	-0.512375
C	1.381195	-0.159937	-0.373393
C	2.745989	-0.071744	0.149338
C	0.251951	-1.184696	1.666596
C	-4.364500	-0.266091	-1.575008
H	5.295883	-0.219991	0.111009
H	-0.789704	1.846707	1.113152
H	-2.272039	2.633541	1.604506
H	-2.897785	0.503847	1.944057
H	6.236371	2.048185	0.501690
H	4.669782	1.894942	1.283780
H	4.816716	2.785327	-0.239209
H	5.354967	1.498625	-2.421422
H	5.490317	-0.266335	-2.365377
H	6.740059	0.738204	-1.640759
H	-1.510633	3.578022	-0.494773
H	-1.485335	2.017612	-1.292644
H	-3.026509	2.729039	-0.790492
H	1.232181	0.195974	-1.385707
H	-0.406499	-0.579822	2.294210
H	1.230644	-1.201800	2.129423
H	-0.151073	-2.198039	1.658859
H	-4.529105	-0.034532	-2.624788
H	-4.845014	-1.217100	-1.339697
H	-4.810248	0.520662	-0.963721

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	1.925793
P2	O3	1.635199
P2	O5	1.603119
P2	N7	1.643446
O3	C10	1.364160
O4	C8	1.444966
O4	C15	1.331157
O5	C17	1.427245
O6	C15	1.212206
N7	C9	1.464202
N7	H21	1.009857
C8	C12	1.513811
C8	C11	1.516196
C8	H18	1.092507
C9	H20	1.089651
C9	H19	1.094542
C9	C13	1.515668
C10	C16	1.485378
C10	C14	1.343629
C11	H24	1.091540
C11	H22	1.090827
C11	H23	1.089835
C12	H27	1.090260
C12	H25	1.091555
C12	H26	1.090685
C13	H28	1.090370
C13	H30	1.090433
C13	H29	1.089465
C14	C15	1.464134
C14	H31	1.083355
C16	H34	1.090574
C16	H33	1.082747
C16	H32	1.092396
C17	H37	1.091487
C17	H35	1.087544
C17	H36	1.091184

Solvation input


CPCM Dielectric	-0.02578925Eh
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	-1488.52733244	Eh
Nuclear Repulsion	1593.90118623	Eh
Electronic Energy	-3082.42851867	Eh
One Electron Energy	-5212.88586715	Eh
Two Electron Energy	2130.45734848	Eh
Potential Energy	-2972.25754098	Eh
Kinetic Energy	1483.73020854	Eh
Virial Ratio	2.00323315
Dispersion correction	-0.017345430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.70844	-16.00520	-0.29676
y	17.80282	-15.39275	2.41007
z	-3.05576	2.87489	-0.18087
μ [Debye]			6.18928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52733244	Eh
Final Single Point Energy	-1488.54467787
CPCM Dielectric	-0.02578925	Eh
Nuclear Repulsion	1593.90118623	Eh
Dispersion correction	-0.017345430	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License