Propetamphos_CONF414_water

Title:	Propetamphos_CONF414_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394542
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_CONF414_water
S	-2.529157	-2.024003	-1.129563
P	-2.169346	-0.344233	-0.253997
O	-1.129156	-0.385022	0.999041
O	3.238129	0.712534	0.183205
O	-1.401083	0.735153	-1.159126
O	3.079910	-1.446809	0.757995
N	-3.493315	0.374711	0.395820
C	4.667838	0.633667	-0.012191
C	-3.481407	1.447937	1.394442
C	0.149961	-0.893777	0.956350
C	5.190050	2.044824	0.150173
C	4.970647	0.063094	-1.384240
C	-2.728705	2.690974	0.963505
C	1.129683	-0.052248	0.606649
C	2.558489	-0.374540	0.536196
C	0.212196	-2.310408	1.389002
C	-1.864290	1.037809	-2.477263
H	5.098726	-0.004435	0.762404
H	-3.089246	1.088769	2.349516
H	-4.525843	1.704282	1.564557
H	-4.284075	-0.249429	0.474070
H	6.272630	2.048342	0.028630
H	4.965294	2.444989	1.139042
H	4.767421	2.714524	-0.600600
H	6.049899	0.030200	-1.533689
H	4.542789	0.688289	-2.169545
H	4.591871	-0.951424	-1.504810
H	-3.075712	3.053781	-0.004159
H	-2.899175	3.479581	1.696168
H	-1.652391	2.532088	0.909308
H	0.864375	0.966951	0.357364
H	-0.345142	-2.933817	0.686139
H	-0.273785	-2.416047	2.360583
H	1.225297	-2.684659	1.462786
H	-1.076733	1.605660	-2.966222
H	-2.054741	0.128146	-3.047963
H	-2.772815	1.639435	-2.443775

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	1.928136
P2	O3	1.629038
P2	N7	1.640743
P2	O5	1.604544
O3	C10	1.377242
O4	C8	1.445153
O4	C15	1.329753
O5	C17	1.429562
O6	C15	1.212780
N7	H21	1.010433
N7	C9	1.466016
C8	C12	1.516498
C8	C11	1.513417
C8	H18	1.092170
C9	H19	1.093141
C9	C13	1.515720
C9	H20	1.088806
C10	C16	1.482533
C10	C14	1.338027
C11	H23	1.090188
C11	H24	1.091226
C11	H22	1.089387
C12	H26	1.091162
C12	H27	1.089612
C12	H25	1.090047
C13	H29	1.089842
C13	H30	1.089327
C13	H28	1.090145
C14	C15	1.466398
C14	H31	1.082265
C16	H33	1.091470
C16	H34	1.082535
C16	H32	1.092374
C17	H36	1.090622
C17	H37	1.090180
C17	H35	1.087098

Solvation input


CPCM Dielectric	-0.02827456Eh
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	-1488.51972887	Eh
Nuclear Repulsion	1604.34121549	Eh
Electronic Energy	-3092.86094436	Eh
One Electron Energy	-5234.43488825	Eh
Two Electron Energy	2141.57394389	Eh
Potential Energy	-2972.26021903	Eh
Kinetic Energy	1483.74049016	Eh
Virial Ratio	2.00322107
Dispersion correction	-0.016742583	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.25881	-14.01420	-0.75539
y	14.96083	-12.53223	2.42860
z	-0.11163	0.42254	0.31091
μ [Debye]			6.51285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51972887	Eh
Final Single Point Energy	-1488.53647146
CPCM Dielectric	-0.02827456	Eh
Nuclear Repulsion	1604.34121549	Eh
Dispersion correction	-0.016742583	Eh

Report data

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