Propetamphos_CONF75_water

Title:	Propetamphos_CONF75_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394488
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_CONF75_water
S	-2.630574	-0.661227	1.598242
P	-2.060464	-0.095261	-0.152551
O	-0.880022	1.037470	-0.158914
O	3.462115	-0.355076	-0.584265
O	-1.329784	-1.195616	-1.058805
O	3.094066	0.414918	1.485824
N	-3.239642	0.535210	-1.102262
C	4.851646	-0.640804	-0.304670
C	-4.318978	1.369490	-0.583274
C	0.315621	0.911925	0.517619
C	5.566183	-0.603361	-1.637962
C	4.975666	-1.988519	0.378402
C	-3.891937	2.771404	-0.191218
C	1.329187	0.336287	-0.140671
C	2.691125	0.154839	0.371626
C	0.281303	1.520903	1.869224
C	-1.907382	-2.489172	-1.250111
H	5.252000	0.143400	0.341216
H	-4.765387	0.856367	0.267911
H	-5.085096	1.410688	-1.356735
H	-2.949261	0.772849	-2.044808
H	5.464552	0.368737	-2.121002
H	5.188945	-1.370044	-2.316674
H	6.629130	-0.787746	-1.484917
H	4.581034	-2.785434	-0.253924
H	4.455635	-2.016682	1.335520
H	6.027260	-2.203203	0.569362
H	-3.191888	2.757328	0.645405
H	-3.415892	3.288550	-1.025155
H	-4.759596	3.357370	0.113607
H	1.154696	-0.012342	-1.150260
H	-0.106602	2.538823	1.801741
H	1.254623	1.546083	2.342871
H	-0.405201	0.959944	2.506954
H	-2.755773	-2.439623	-1.932471
H	-1.134811	-3.118451	-1.684692
H	-2.229651	-2.924130	-0.303446

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	1.926297
P2	N7	1.640093
P2	O5	1.601865
P2	O3	1.636021
O3	C10	1.379500
O4	C8	1.445894
O4	C15	1.329724
O5	C17	1.429512
O6	C15	1.213029
N7	H21	1.014488
N7	C9	1.459568
C8	C12	1.516016
C8	C11	1.513153
C8	H18	1.091983
C9	H19	1.089538
C9	C13	1.517048
C9	H20	1.089438
C10	C16	1.482858
C10	C14	1.338664
C11	H24	1.089622
C11	H23	1.091220
C11	H22	1.090244
C12	H27	1.090140
C12	H26	1.089633
C12	H25	1.091166
C13	H29	1.090646
C13	H28	1.090965
C13	H30	1.090462
C14	H31	1.082247
C14	C15	1.466372
C16	H32	1.091414
C16	H33	1.082741
C16	H34	1.092091
C17	H36	1.087069
C17	H35	1.089880
C17	H37	1.090514

Solvation input


CPCM Dielectric	-0.02924555Eh
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	-1488.52085098	Eh
Nuclear Repulsion	1593.16910054	Eh
Electronic Energy	-3081.68995152	Eh
One Electron Energy	-5212.21910501	Eh
Two Electron Energy	2130.52915349	Eh
Potential Energy	-2972.26910427	Eh
Kinetic Energy	1483.74825329	Eh
Virial Ratio	2.00321658
Dispersion correction	-0.016210302	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.34182	-10.85357	-0.51175
y	0.53844	-0.46037	0.07807
z	-5.85951	3.34237	-2.51713
μ [Debye]			6.53195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52085098	Eh
Final Single Point Energy	-1488.53706128
CPCM Dielectric	-0.02924555	Eh
Nuclear Repulsion	1593.16910054	Eh
Dispersion correction	-0.016210302	Eh

Report data

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