Propetamphos_CONF97_octanol

Title:	Propetamphos_CONF97_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394697
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_CONF97_octanol
S	-3.043250	-1.674772	1.478841
P	-2.510030	-0.453089	0.091770
O	-0.918469	-0.466575	-0.304132
O	3.569313	-0.066342	-0.702254
O	-3.068741	-0.755150	-1.376671
O	2.968358	0.350575	1.411487
N	-2.886066	1.111544	0.369924
C	4.967420	0.129665	-0.406096
C	-2.683440	2.214855	-0.563394
C	0.181846	-0.165209	0.435763
C	5.307180	1.607425	-0.441733
C	5.732801	-0.662749	-1.444275
C	-2.302364	3.480858	0.177460
C	1.332811	-0.197157	-0.258525
C	2.669567	0.064890	0.271900
C	-0.007463	0.135807	1.877465
C	-2.925368	-2.043437	-1.980177
H	5.182201	-0.274846	0.585967
H	-3.586988	2.379952	-1.155991
H	-1.892773	1.945182	-1.263631
H	-3.562977	1.270666	1.103715
H	5.103349	2.034370	-1.425510
H	6.368643	1.744315	-0.231644
H	4.750915	2.176239	0.303241
H	5.475538	-1.722160	-1.408790
H	6.803072	-0.576631	-1.256038
H	5.540977	-0.293936	-2.453694
H	-3.068047	3.759741	0.903790
H	-1.358192	3.358490	0.708897
H	-2.194436	4.310435	-0.521523
H	1.279780	-0.446741	-1.311374
H	0.920995	0.444340	2.341243
H	-0.379973	-0.746464	2.400840
H	-0.743582	0.928718	2.016966
H	-3.626324	-2.084798	-2.810840
H	-1.912958	-2.187839	-2.359216
H	-3.164858	-2.841373	-1.275545

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	1.923746
P2	N7	1.633049
P2	O3	1.640118
P2	O5	1.599912
O3	C10	1.359764
O4	C15	1.332569
O4	C8	1.442509
O5	C17	1.429846
O6	C15	1.212250
N7	H21	1.010929
N7	C9	1.459258
C8	C11	1.516734
C8	H18	1.092680
C8	C12	1.513785
C9	C13	1.515535
C9	H19	1.093082
C9	H20	1.090050
C10	C14	1.344536
C10	C16	1.484908
C11	H24	1.089939
C11	H23	1.090679
C11	H22	1.091626
C12	H26	1.090105
C12	H27	1.091671
C12	H25	1.090777
C13	H28	1.091605
C13	H29	1.090349
C13	H30	1.090148
C14	C15	1.461826
C14	H31	1.083326
C16	H33	1.091369
C16	H32	1.082736
C16	H34	1.090889
C17	H37	1.091129
C17	H36	1.090640
C17	H35	1.087682

Solvation input


CPCM Dielectric	-0.02384646Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1488.53031362	Eh
Nuclear Repulsion	1576.98874534	Eh
Electronic Energy	-3065.51905896	Eh
One Electron Energy	-5179.17396162	Eh
Two Electron Energy	2113.65490266	Eh
Potential Energy	-2972.27554199	Eh
Kinetic Energy	1483.74522837	Eh
Virial Ratio	2.00322500
Dispersion correction	-0.016207611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.03131	-18.20589	-0.17458
y	12.74769	-11.49748	1.25021
z	-7.10723	5.49909	-1.60814
μ [Debye]			5.19649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53031362	Eh
Final Single Point Energy	-1488.54652123
CPCM Dielectric	-0.02384646	Eh
Nuclear Repulsion	1576.98874534	Eh
Dispersion correction	-0.016207611	Eh

Report data

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