Propetamphos_CONF167_octanol

Title:	Propetamphos_CONF167_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394867
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_CONF167_octanol
S	-1.370997	0.720670	2.144520
P	-2.042019	0.242347	0.405940
O	-0.984234	0.306012	-0.833387
O	3.404595	0.179763	0.463672
O	-2.494554	-1.289605	0.220720
O	2.936731	-1.556682	-0.869471
N	-3.282161	1.176104	-0.105549
C	4.795144	-0.191742	0.580881
C	-3.920551	1.105110	-1.415358
C	0.179726	-0.419390	-0.932685
C	5.275383	0.393022	1.891706
C	5.574137	0.333683	-0.609273
C	-3.419885	2.160124	-2.385111
C	1.243348	0.031323	-0.257763
C	2.587554	-0.557362	-0.281218
C	0.058155	-1.569595	-1.862546
C	-3.443968	-1.853209	1.126613
H	4.870321	-1.280954	0.621134
H	-4.996947	1.213582	-1.269833
H	-3.769173	0.106689	-1.826618
H	-3.415566	2.038869	0.403301
H	6.321257	0.129971	2.048226
H	4.705910	0.002806	2.736214
H	5.200637	1.481803	1.897619
H	5.505651	1.420942	-0.675869
H	5.225604	-0.092991	-1.549636
H	6.627022	0.071012	-0.501329
H	-3.567239	3.164395	-1.984382
H	-2.359440	2.034926	-2.603603
H	-3.966896	2.097529	-3.326639
H	1.122970	0.918668	0.350395
H	-0.387831	-1.236120	-2.801627
H	-0.609533	-2.325098	-1.442594
H	1.012248	-2.036728	-2.075098
H	-3.093989	-1.787718	2.158202
H	-4.413284	-1.358147	1.043964
H	-3.556619	-2.900759	0.855930

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	1.923986
P2	O3	1.630611
P2	O5	1.608096
P2	N7	1.634465
O3	C10	1.375089
O4	C8	1.444085
O4	C15	1.328823
O5	C17	1.428173
O6	C15	1.211035
N7	C9	1.458829
N7	H21	1.010489
C8	H18	1.092545
C8	C11	1.513552
C8	C12	1.516367
C9	H19	1.091592
C9	C13	1.517940
C9	H20	1.090364
C10	C14	1.337892
C10	C16	1.484046
C11	H22	1.089746
C11	H24	1.091360
C11	H23	1.090762
C12	H27	1.090511
C12	H25	1.091447
C12	H26	1.089866
C13	H29	1.089934
C13	H28	1.091264
C13	H30	1.090694
C14	H31	1.082464
C14	C15	1.467648
C16	H32	1.091779
C16	H34	1.083367
C16	H33	1.092223
C17	H35	1.091307
C17	H36	1.091554
C17	H37	1.087805

Solvation input


CPCM Dielectric	-0.02442269Eh
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	-1488.53095294	Eh
Nuclear Repulsion	1590.84211965	Eh
Electronic Energy	-3079.37307260	Eh
One Electron Energy	-5207.53416146	Eh
Two Electron Energy	2128.16108886	Eh
Potential Energy	-2972.27293557	Eh
Kinetic Energy	1483.74198263	Eh
Virial Ratio	2.00322763
Dispersion correction	-0.016343021	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.53877	-9.21080	-1.67203
y	1.02848	-0.69740	0.33108
z	-8.25865	7.31731	-0.94134
μ [Debye]			4.94927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53095294	Eh
Final Single Point Energy	-1488.54729596
CPCM Dielectric	-0.02442269	Eh
Nuclear Repulsion	1590.84211965	Eh
Dispersion correction	-0.016343021	Eh

Report data

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