Propetamphos_CONF96_water

Title:	Propetamphos_CONF96_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394467
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_CONF96_water
S	-1.395161	0.986267	1.590394
P	-2.127884	-0.014368	0.118365
O	-1.078350	-0.352130	-1.091456
O	3.291660	0.429898	0.027958
O	-2.597338	-1.515634	0.433081
O	2.983495	-1.746718	-0.396421
N	-3.404268	0.691311	-0.632519
C	4.696120	0.251639	0.318299
C	-3.515202	2.134384	-0.818255
C	0.147213	-0.959078	-0.920769
C	4.875981	-0.240959	1.740752
C	5.341894	1.601024	0.090934
C	-2.593808	2.697971	-1.882854
C	1.162536	-0.183444	-0.523146
C	2.545477	-0.619234	-0.303665
C	0.134130	-2.398096	-1.281633
C	-3.434528	-1.792088	1.558671
H	5.114500	-0.473155	-0.383598
H	-3.324864	2.614331	0.141343
H	-4.554991	2.342397	-1.068406
H	-3.831619	0.140697	-1.369305
H	4.412472	-1.213272	1.904882
H	4.456411	0.468072	2.456229
H	5.939459	-0.344079	1.957210
H	4.933706	2.357597	0.763065
H	5.208763	1.941202	-0.936359
H	6.412325	1.529366	0.280483
H	-2.781996	3.763515	-2.018376
H	-1.544822	2.579748	-1.607028
H	-2.751292	2.205727	-2.843413
H	0.962440	0.863747	-0.339604
H	1.125570	-2.833895	-1.291820
H	-0.313989	-2.525716	-2.268712
H	-0.482002	-2.959412	-0.576146
H	-3.445773	-2.871603	1.686380
H	-3.043667	-1.330941	2.466581
H	-4.451589	-1.440498	1.385608

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	1.924844
P2	N7	1.640416
P2	O5	1.604130
P2	O3	1.636848
O3	C10	1.378232
O4	C8	1.445193
O4	C15	1.329451
O5	C17	1.429779
O6	C15	1.213130
N7	C9	1.459200
N7	H21	1.014228
C8	C12	1.513129
C8	H18	1.092258
C8	C11	1.516039
C9	H20	1.089498
C9	H19	1.089682
C9	C13	1.516565
C10	C14	1.338130
C10	C16	1.483633
C11	H24	1.090171
C11	H22	1.089574
C11	H23	1.091179
C12	H27	1.089443
C12	H26	1.090310
C12	H25	1.091229
C13	H29	1.091067
C13	H28	1.090488
C13	H30	1.090770
C14	H31	1.081820
C14	C15	1.466496
C16	H33	1.091523
C16	H32	1.083041
C16	H34	1.091974
C17	H36	1.090747
C17	H37	1.089945
C17	H35	1.087101

Solvation input


CPCM Dielectric	-0.02965270Eh
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	-1488.52063527	Eh
Nuclear Repulsion	1600.30642726	Eh
Electronic Energy	-3088.82706253	Eh
One Electron Energy	-5226.71945554	Eh
Two Electron Energy	2137.89239300	Eh
Potential Energy	-2972.26785328	Eh
Kinetic Energy	1483.74721801	Eh
Virial Ratio	2.00321714
Dispersion correction	-0.016254829	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.26205	-10.92149	-1.65944
y	4.41451	-4.28471	0.12980
z	-1.94580	1.00241	-0.94339
μ [Debye]			4.86312

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52063527	Eh
Final Single Point Energy	-1488.5368901
CPCM Dielectric	-0.0296527	Eh
Nuclear Repulsion	1600.30642726	Eh
Dispersion correction	-0.016254829	Eh

Report data

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