Propetamphos_CONF48_water

Title:	Propetamphos_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394527
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_CONF48_water
S	-2.814918	-2.013164	1.078628
P	-2.413003	-0.382119	0.140030
O	-0.844496	-0.190123	-0.306780
O	3.648737	-0.010849	-0.768798
O	-3.041070	-0.246438	-1.328958
O	3.132094	-0.284886	1.392116
N	-2.814475	0.996644	0.913586
C	5.063963	0.056654	-0.482247
C	-2.609676	2.344494	0.387888
C	0.292648	-0.199425	0.441124
C	5.436311	1.453544	-0.026013
C	5.773171	-0.338207	-1.759563
C	-3.843454	2.930652	-0.270067
C	1.421793	-0.172684	-0.288233
C	2.784699	-0.163581	0.233992
C	0.152957	-0.206817	1.918600
C	-2.852153	-1.264394	-2.315657
H	5.302760	-0.667101	0.300167
H	-1.778988	2.323520	-0.316904
H	-2.288613	2.978122	1.215335
H	-3.504440	0.906068	1.646559
H	4.931447	1.736000	0.897318
H	5.196766	2.192858	-0.791793
H	6.509487	1.500836	0.160247
H	5.556735	0.357633	-2.571528
H	5.495018	-1.342893	-2.078934
H	6.849959	-0.330810	-1.592473
H	-4.678558	2.977734	0.430106
H	-3.638354	3.946311	-0.610085
H	-4.155536	2.344163	-1.133756
H	1.323170	-0.143800	-1.366340
H	1.114009	-0.121436	2.408925
H	-0.324468	-1.129247	2.252694
H	-0.476911	0.620992	2.245951
H	-3.516675	-1.028796	-3.142776
H	-1.823821	-1.277527	-2.676828
H	-3.109528	-2.247939	-1.920891

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	1.924269
P2	O5	1.603372
P2	O3	1.642168
P2	N7	1.631121
O3	C10	1.361082
O4	C8	1.445522
O4	C15	1.332470
O5	C17	1.430209
O6	C15	1.215175
N7	H21	1.010695
N7	C9	1.461164
C8	C11	1.515947
C8	C12	1.513416
C8	H18	1.092253
C9	H20	1.090520
C9	H19	1.089594
C9	C13	1.516144
C10	C16	1.484083
C10	C14	1.344487
C11	H22	1.089591
C11	H24	1.090246
C11	H23	1.091048
C12	H27	1.089700
C12	H26	1.090303
C12	H25	1.091020
C13	H29	1.090523
C13	H30	1.089644
C13	H28	1.090806
C14	H31	1.082994
C14	C15	1.459560
C16	H33	1.091069
C16	H32	1.082280
C16	H34	1.090486
C17	H36	1.089993
C17	H35	1.086840
C17	H37	1.090616

Solvation input


CPCM Dielectric	-0.02902946Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1488.52117232	Eh
Nuclear Repulsion	1575.32780258	Eh
Electronic Energy	-3063.84897490	Eh
One Electron Energy	-5175.97943135	Eh
Two Electron Energy	2112.13045645	Eh
Potential Energy	-2972.26604175	Eh
Kinetic Energy	1483.74486943	Eh
Virial Ratio	2.00321909
Dispersion correction	-0.016235578	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.79118	-15.12099	-0.32981
y	13.60042	-11.68474	1.91568
z	-6.58334	5.38802	-1.19533
μ [Debye]			5.80032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52117232	Eh
Final Single Point Energy	-1488.53740789
CPCM Dielectric	-0.02902946	Eh
Nuclear Repulsion	1575.32780258	Eh
Dispersion correction	-0.016235578	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License