Propetamphos_CONF90_water

Title:	Propetamphos_CONF90_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394472
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_CONF90_water
S	-1.352050	1.722159	0.823724
P	-2.071071	0.125609	0.023725
O	-1.041199	-1.137205	-0.113007
O	3.321331	-0.062760	0.783300
O	-3.219198	-0.624678	0.858269
O	3.107928	-0.764550	-1.331977
N	-2.667609	0.318703	-1.494508
C	4.738533	0.186431	0.629570
C	-3.366538	1.534634	-1.908223
C	0.217433	-1.059163	-0.667933
C	5.517894	-1.100476	0.809119
C	5.098073	1.228665	1.666143
C	-4.733842	1.717498	-1.278507
C	1.209866	-0.654928	0.133860
C	2.618801	-0.519736	-0.248828
C	0.247498	-1.499394	-2.083865
C	-3.036326	-0.945822	2.240908
H	4.918404	0.594529	-0.367288
H	-3.452340	1.490794	-2.993371
H	-2.726597	2.386913	-1.682215
H	-3.015958	-0.528775	-1.931145
H	6.583595	-0.894769	0.705135
H	5.255015	-1.851041	0.064284
H	5.354816	-1.524341	1.801145
H	4.529875	2.148134	1.523381
H	6.155496	1.477399	1.577787
H	4.924767	0.865261	2.680210
H	-5.220132	2.603516	-1.688372
H	-5.379239	0.860426	-1.474322
H	-4.662442	1.851360	-0.198023
H	0.964320	-0.390192	1.153778
H	-0.272976	-2.453515	-2.182764
H	1.254148	-1.610231	-2.467352
H	-0.284228	-0.779775	-2.709687
H	-2.679002	-0.082573	2.803662
H	-4.007101	-1.244386	2.628094
H	-2.334240	-1.771022	2.361954

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	1.925087
P2	N7	1.642612
P2	O5	1.605487
P2	O3	1.635247
O3	C10	1.377747
O4	C15	1.329535
O4	C8	1.447132
O5	C17	1.431177
O6	C15	1.213421
N7	C9	1.462241
N7	H21	1.014996
C8	H18	1.092073
C8	C12	1.513276
C8	C11	1.515180
C9	H20	1.089488
C9	H19	1.089417
C9	C13	1.516411
C10	C16	1.483095
C10	C14	1.338358
C11	H23	1.089602
C11	H22	1.090342
C11	H24	1.091042
C12	H25	1.090254
C12	H26	1.089871
C12	H27	1.091068
C13	H29	1.090621
C13	H30	1.091083
C13	H28	1.090640
C14	C15	1.466228
C14	H31	1.081948
C16	H32	1.091339
C16	H33	1.082909
C16	H34	1.091896
C17	H35	1.090675
C17	H36	1.086949
C17	H37	1.090198

Solvation input


CPCM Dielectric	-0.02984050Eh
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	-1488.52010116	Eh
Nuclear Repulsion	1592.86619241	Eh
Electronic Energy	-3081.38629357	Eh
One Electron Energy	-5211.65969262	Eh
Two Electron Energy	2130.27339904	Eh
Potential Energy	-2972.25368209	Eh
Kinetic Energy	1483.73358094	Eh
Virial Ratio	2.00322600
Dispersion correction	-0.016288741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.57395	-8.73502	-1.16106
y	0.24545	-1.15152	-0.90607
z	-0.45007	0.22904	-0.22103
μ [Debye]			3.78539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52010116	Eh
Final Single Point Energy	-1488.5363899
CPCM Dielectric	-0.0298405	Eh
Nuclear Repulsion	1592.86619241	Eh
Dispersion correction	-0.016288741	Eh

Report data

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