Propetamphos_CONF19_octanol

Title:	Propetamphos_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394850
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_CONF19_octanol
S	-1.492601	-0.003680	2.374242
P	-2.011355	0.081601	0.525604
O	-1.268613	-0.996818	-0.471733
O	3.075199	0.415871	0.327380
O	-3.513526	-0.354755	0.181161
O	3.022767	-1.424117	-0.942734
N	-1.811584	1.532938	-0.190845
C	4.518461	0.448699	0.330905
C	-2.180588	1.863894	-1.563898
C	0.056914	-1.191721	-0.692135
C	4.921655	1.159426	1.605232
C	5.023263	1.152692	-0.913070
C	-3.531535	2.544111	-1.677751
C	0.996228	-0.381272	-0.176311
C	2.442488	-0.552753	-0.332233
C	0.238061	-2.386693	-1.557959
C	-4.020026	-1.640355	0.547686
H	4.898218	-0.575176	0.356163
H	-2.162858	0.952939	-2.162488
H	-1.399177	2.508587	-1.969508
H	-1.661002	2.314870	0.431501
H	4.540420	0.643718	2.487590
H	4.563714	2.190382	1.625027
H	6.009064	1.182420	1.681896
H	4.652917	2.178217	-0.964500
H	4.730819	0.633670	-1.826053
H	6.113235	1.192274	-0.894998
H	-4.339231	1.893890	-1.341662
H	-3.564201	3.460370	-1.085798
H	-3.728996	2.814927	-2.716088
H	0.704138	0.463210	0.432536
H	-0.123967	-3.277379	-1.039121
H	1.270211	-2.546684	-1.841869
H	-0.361272	-2.277921	-2.464291
H	-3.617443	-2.421636	-0.098177
H	-3.790523	-1.876476	1.588213
H	-5.100158	-1.601598	0.425685

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	1.921937
P2	O3	1.646006
P2	O5	1.601738
P2	N7	1.630824
O3	C10	1.357787
O4	C15	1.331783
O4	C8	1.443640
O5	C17	1.429563
O6	C15	1.211904
N7	H21	1.010647
N7	C9	1.459784
C8	H18	1.092325
C8	C11	1.513806
C8	C12	1.515884
C9	H19	1.090167
C9	H20	1.091216
C9	C13	1.516811
C10	C16	1.486749
C10	C14	1.343582
C11	H23	1.091505
C11	H24	1.090351
C11	H22	1.090803
C12	H27	1.090840
C12	H25	1.091560
C12	H26	1.090158
C13	H28	1.090007
C13	H30	1.091089
C13	H29	1.091332
C14	H31	1.081278
C14	C15	1.464713
C16	H32	1.092510
C16	H33	1.082375
C16	H34	1.092002
C17	H37	1.087691
C17	H36	1.091385
C17	H35	1.090693

Solvation input


CPCM Dielectric	-0.02484914Eh
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	-1488.53258922	Eh
Nuclear Repulsion	1602.17291993	Eh
Electronic Energy	-3090.70550915	Eh
One Electron Energy	-5229.89319557	Eh
Two Electron Energy	2139.18768642	Eh
Potential Energy	-2972.26671960	Eh
Kinetic Energy	1483.73413038	Eh
Virial Ratio	2.00323404
Dispersion correction	-0.016370202	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.33693	-10.26827	-0.93133
y	6.87032	-5.94297	0.92735
z	-10.14965	8.83589	-1.31376
μ [Debye]			4.72346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53258922	Eh
Final Single Point Energy	-1488.54895942
CPCM Dielectric	-0.02484914	Eh
Nuclear Repulsion	1602.17291993	Eh
Dispersion correction	-0.016370202	Eh

Report data

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