Propetamphos_CONF471_water

Title:	Propetamphos_CONF471_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394533
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_CONF471_water
S	-1.845565	-0.204662	2.393689
P	-2.064807	-0.298386	0.486810
O	-0.878548	-1.095311	-0.327671
O	3.216788	-0.156143	-0.303197
O	-3.191923	-1.286607	-0.077478
O	2.682640	1.846000	0.538801
N	-2.314466	1.153414	-0.229694
C	4.629827	0.153567	-0.340575
C	-2.361346	1.357089	-1.676076
C	0.443947	-0.799771	-0.406429
C	5.225734	-0.750808	-1.397485
C	5.246204	-0.069141	1.025959
C	-3.244713	2.537496	-2.022895
C	0.956668	0.322128	0.130572
C	2.354425	0.744968	0.137843
C	1.161420	-1.877907	-1.151434
C	-4.551625	-1.073794	0.315084
H	4.756431	1.195437	-0.642127
H	-2.751893	0.454150	-2.144799
H	-1.354076	1.512620	-2.071477
H	-2.030146	1.961230	0.308801
H	4.776649	-0.574388	-2.375227
H	5.099944	-1.803946	-1.141311
H	6.294032	-0.553710	-1.483606
H	5.121145	-1.103883	1.348610
H	4.816979	0.584818	1.784371
H	6.315156	0.140024	0.979584
H	-3.245725	2.698969	-3.100644
H	-4.273379	2.370399	-1.703391
H	-2.884681	3.453072	-1.551213
H	0.311240	1.032415	0.629247
H	1.832276	-1.474440	-1.905294
H	0.444636	-2.529378	-1.646507
H	1.755379	-2.490273	-0.472063
H	-5.133569	-1.878310	-0.126312
H	-4.659201	-1.109829	1.399856
H	-4.925827	-0.118550	-0.053768

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	1.921728
P2	O3	1.644895
P2	O5	1.601684
P2	N7	1.638118
O3	C10	1.357402
O4	C8	1.447065
O4	C15	1.322946
O5	C17	1.431148
O6	C15	1.216866
N7	C9	1.461404
N7	H21	1.011623
C8	H18	1.091996
C8	C12	1.515564
C8	C11	1.513294
C9	C13	1.514590
C9	H20	1.093218
C9	H19	1.089737
C10	C16	1.494047
C10	C14	1.345329
C11	H23	1.091122
C11	H22	1.090312
C11	H24	1.089736
C12	H27	1.090211
C12	H26	1.089534
C12	H25	1.091070
C13	H28	1.089779
C13	H29	1.090027
C13	H30	1.091048
C14	C15	1.460333
C14	H31	1.081555
C16	H34	1.090561
C16	H32	1.086802
C16	H33	1.087792
C17	H37	1.090216
C17	H36	1.090689
C17	H35	1.086616

Solvation input


CPCM Dielectric	-0.03515821Eh
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	-1488.52084412	Eh
Nuclear Repulsion	1602.87815243	Eh
Electronic Energy	-3091.39899655	Eh
One Electron Energy	-5230.96420842	Eh
Two Electron Energy	2139.56521187	Eh
Potential Energy	-2972.26311252	Eh
Kinetic Energy	1483.74226840	Eh
Virial Ratio	2.00322062
Dispersion correction	-0.017205888	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.38416	-12.02581	-0.64165
y	2.07912	-2.44380	-0.36468
z	-14.06543	11.45993	-2.60550
μ [Debye]			6.88321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52084412	Eh
Final Single Point Energy	-1488.53805001
CPCM Dielectric	-0.03515821	Eh
Nuclear Repulsion	1602.87815243	Eh
Dispersion correction	-0.017205888	Eh

Report data

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