Propetamphos_CONF175_water

Title:	Propetamphos_CONF175_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394652
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_CONF175_water
S	-2.962783	-1.778226	1.580815
P	-2.408070	-0.636068	0.133623
O	-0.812639	-0.664433	-0.250356
O	3.571316	0.338693	-0.754084
O	-2.817757	-1.100695	-1.344695
O	3.026197	0.430902	1.415316
N	-2.892785	0.918446	0.295741
C	4.961650	0.627772	-0.483638
C	-2.564512	2.004920	-0.623730
C	0.262642	-0.241099	0.469950
C	5.520260	1.240459	-1.749114
C	5.687639	-0.643458	-0.089807
C	-1.478739	2.924906	-0.101018
C	1.390333	-0.121556	-0.252829
C	2.708676	0.245166	0.257287
C	0.068681	0.010114	1.919559
C	-4.190678	-1.352070	-1.650244
H	5.022539	1.357808	0.326066
H	-3.475898	2.574810	-0.809443
H	-2.272251	1.577664	-1.582502
H	-3.162477	1.201517	1.228107
H	5.471383	0.544659	-2.588022
H	6.566652	1.501891	-1.593157
H	4.989224	2.152642	-2.021889
H	5.279609	-1.087846	0.817572
H	6.737711	-0.419362	0.099046
H	5.642826	-1.384989	-0.888960
H	-1.746349	3.333776	0.874340
H	-0.521325	2.412870	-0.005629
H	-1.341216	3.763394	-0.784725
H	1.331048	-0.329005	-1.313841
H	0.974629	0.381360	2.381766
H	-0.232205	-0.908024	2.425952
H	-0.720750	0.745696	2.085343
H	-4.628750	-2.065892	-0.952307
H	-4.773809	-0.431342	-1.638110
H	-4.214425	-1.774135	-2.651317

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	1.925252
P2	N7	1.636382
P2	O3	1.641233
P2	O5	1.602856
O3	C10	1.361720
O4	C8	1.445592
O4	C15	1.332579
O5	C17	1.428797
O6	C15	1.215051
N7	H21	1.011024
N7	C9	1.460690
C8	H18	1.091916
C8	C11	1.512898
C8	C12	1.515978
C9	C13	1.516082
C9	H20	1.089591
C9	H19	1.090820
C10	C16	1.483946
C10	C14	1.344763
C11	H23	1.089773
C11	H24	1.090176
C11	H22	1.091006
C12	H26	1.090200
C12	H27	1.091110
C12	H25	1.089636
C13	H28	1.090923
C13	H29	1.089918
C13	H30	1.090610
C14	H31	1.082726
C14	C15	1.460387
C16	H33	1.090845
C16	H32	1.082682
C16	H34	1.091681
C17	H35	1.090213
C17	H36	1.089922
C17	H37	1.086669

Solvation input


CPCM Dielectric	-0.03238870Eh
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	-1488.52126365	Eh
Nuclear Repulsion	1585.86470082	Eh
Electronic Energy	-3074.38596447	Eh
One Electron Energy	-5196.91012291	Eh
Two Electron Energy	2122.52415844	Eh
Potential Energy	-2972.26034953	Eh
Kinetic Energy	1483.73908588	Eh
Virial Ratio	2.00322306
Dispersion correction	-0.017124481	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.20821	-16.97718	-0.76897
y	13.58948	-11.51892	2.07056
z	-6.97954	5.53420	-1.44534
μ [Debye]			6.70937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52126365	Eh
Final Single Point Energy	-1488.53838813
CPCM Dielectric	-0.0323887	Eh
Nuclear Repulsion	1585.86470082	Eh
Dispersion correction	-0.017124481	Eh

Report data

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